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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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-6099dd44/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-6099dd44/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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -159.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.987948 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -51.650 Base-Backbone interact. energy: -0.093 local terms energy: -90.035346 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -161.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.908847 (E_RNA) where: Base-Base interactions energy: -71.185 where: short stacking energy: -63.591 Base-Backbone interact. energy: -1.220 local terms energy: -89.503785 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -11.616 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -188.171791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171791 (E_RNA) where: Base-Base interactions energy: -95.654 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.268 local terms energy: -92.249476 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -183.915976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.915976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.915976 (E_RNA) where: Base-Base interactions energy: -98.618 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.044 local terms energy: -85.253587 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -252.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.077679 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.136 local terms energy: -85.522712 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -122.758726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.758726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.758726 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -36.808 Base-Backbone interact. energy: -0.153 local terms energy: -79.057399 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -202.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.161824 (E_RNA) where: Base-Base interactions energy: -108.892 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.675 local terms energy: -92.594297 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -209.595534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.595534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.595534 (E_RNA) where: Base-Base interactions energy: -128.112 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.323 local terms energy: -81.160842 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -287.802313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.802313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.802313 (E_RNA) where: Base-Base interactions energy: -195.349 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.098 local terms energy: -92.355476 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -189.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977004 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.174 local terms energy: -79.275354 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -173.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446795 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.352 local terms energy: -78.837420 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -119.123934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.123934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.123934 (E_RNA) where: Base-Base interactions energy: -37.461 where: short stacking energy: -38.787 Base-Backbone interact. energy: 0.032 local terms energy: -81.694570 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -222.485761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.485761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.485761 (E_RNA) where: Base-Base interactions energy: -125.618 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.613 local terms energy: -96.255266 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -22.755 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -311.868386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.868386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.868386 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.161 local terms energy: -102.993136 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -202.930381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.930381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.930381 (E_RNA) where: Base-Base interactions energy: -108.333 where: short stacking energy: -60.353 Base-Backbone interact. energy: -2.264 local terms energy: -92.333492 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -195.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.588413 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -53.423 Base-Backbone interact. energy: -1.237 local terms energy: -90.193621 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -170.562617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.562617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.562617 (E_RNA) where: Base-Base interactions energy: -80.111 where: short stacking energy: -44.539 Base-Backbone interact. energy: 2.420 local terms energy: -92.871985 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -7.168 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -157.958486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.958486 (E_RNA) where: Base-Base interactions energy: -84.760 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.122 local terms energy: -73.076434 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.021 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: 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: -106.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589116 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.544 local terms energy: -61.077062 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -371.086801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086801 (E_RNA) where: Base-Base interactions energy: -246.277 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.017 local terms energy: -124.792772 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -242.133411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.133411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.133411 (E_RNA) where: Base-Base interactions energy: -147.296 where: short stacking energy: -78.495 Base-Backbone interact. energy: 0.850 local terms energy: -95.686597 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.019 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -205.449280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.449280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.449280 (E_RNA) where: Base-Base interactions energy: -117.543 where: short stacking energy: -73.601 Base-Backbone interact. energy: 0.510 local terms energy: -88.416365 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -12.794 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: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -128.279173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.279173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.279173 (E_RNA) where: Base-Base interactions energy: -45.223 where: short stacking energy: -34.352 Base-Backbone interact. energy: 2.216 local terms energy: -85.271944 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -11.417 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -178.327341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.327341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.327341 (E_RNA) where: Base-Base interactions energy: -88.023 where: short stacking energy: -48.680 Base-Backbone interact. energy: -1.186 local terms energy: -89.118663 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -116.744868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.744868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.744868 (E_RNA) where: Base-Base interactions energy: -52.659 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.592 local terms energy: -63.493716 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -116.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774849 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -47.205 Base-Backbone interact. energy: 2.428 local terms energy: -69.899938 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -377.086675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086675 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.004 local terms energy: -122.496087 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -253.202762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.202762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.202762 (E_RNA) where: Base-Base interactions energy: -153.113 where: short stacking energy: -75.612 Base-Backbone interact. energy: -0.206 local terms energy: -99.883234 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -210.715137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.715137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.715137 (E_RNA) where: Base-Base interactions energy: -116.025 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.767 local terms energy: -93.923344 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -196.406046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.406046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.406046 (E_RNA) where: Base-Base interactions energy: -108.828 where: short stacking energy: -59.290 Base-Backbone interact. energy: 1.467 local terms energy: -89.044767 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -149.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.356736 (E_RNA) where: Base-Base interactions energy: -62.032 where: short stacking energy: -60.240 Base-Backbone interact. energy: -0.068 local terms energy: -87.256132 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -9.908 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -142.447190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.447190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.447190 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.644 local terms energy: -85.662900 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -126.163851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.163851 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -33.102 Base-Backbone interact. energy: -0.188 local terms energy: -64.566244 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.648 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) ================================== 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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -388.416217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416217 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.554 local terms energy: -118.673651 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -384.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469842 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.017 local terms energy: -115.846411 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -278.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.766247 (E_RNA) where: Base-Base interactions energy: -167.555 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.461 local terms energy: -110.750715 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -345.028871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.028871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.028871 (E_RNA) where: Base-Base interactions energy: -235.029 where: short stacking energy: -104.754 Base-Backbone interact. energy: -0.063 local terms energy: -109.936975 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -29.688 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -211.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374934 (E_RNA) where: Base-Base interactions energy: -112.397 where: short stacking energy: -65.156 Base-Backbone interact. energy: -0.751 local terms energy: -98.227083 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -20.253 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: 12 Temperature: 1.150000 Total energy: -187.371648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.371648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.371648 (E_RNA) where: Base-Base interactions energy: -102.569 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.223 local terms energy: -84.579504 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -136.739578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.739578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.739578 (E_RNA) where: Base-Base interactions energy: -59.250 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.129 local terms energy: -77.360958 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -127.236889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.236889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.236889 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -44.433 Base-Backbone interact. energy: -0.056 local terms energy: -77.390736 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -105.718420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.718420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.718420 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -38.362 Base-Backbone interact. energy: 0.115 local terms energy: -67.471029 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: 2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -387.337359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.337359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.337359 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.007 local terms energy: -127.099439 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -373.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.150787 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.031 local terms energy: -115.359723 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -270.950838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.950838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.950838 (E_RNA) where: Base-Base interactions energy: -158.550 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.044 local terms energy: -112.357321 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -328.574676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.574676 (E_RNA) where: Base-Base interactions energy: -222.962 where: short stacking energy: -91.230 Base-Backbone interact. energy: -0.773 local terms energy: -104.839050 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -183.969483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.969483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.969483 (E_RNA) where: Base-Base interactions energy: -97.597 where: short stacking energy: -58.941 Base-Backbone interact. energy: 0.135 local terms energy: -86.507262 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -13.366 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -205.808553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.808553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808553 (E_RNA) where: Base-Base interactions energy: -121.485 where: short stacking energy: -58.690 Base-Backbone interact. energy: -0.280 local terms energy: -84.043253 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -12.542 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -128.514275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.514275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.514275 (E_RNA) where: Base-Base interactions energy: -55.666 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.418 local terms energy: -72.429635 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: 0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -130.174357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.174357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.174357 (E_RNA) where: Base-Base interactions energy: -54.961 where: short stacking energy: -54.851 Base-Backbone interact. energy: -0.244 local terms energy: -74.969961 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -12.023 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -117.619942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.619942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.619942 (E_RNA) where: Base-Base interactions energy: -46.528 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.133 local terms energy: -70.959429 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -99.119413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.119413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.119413 (E_RNA) where: Base-Base interactions energy: -36.383 where: short stacking energy: -34.801 Base-Backbone interact. energy: -0.193 local terms energy: -62.543627 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -8.611 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -390.087012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.087012 (E_RNA) where: Base-Base interactions energy: -268.530 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.435 local terms energy: -121.122223 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -379.696276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696276 (E_RNA) where: Base-Base interactions energy: -259.735 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.131 local terms energy: -119.829964 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -353.930946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930946 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.183 local terms energy: -124.008479 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.650 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -258.466332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.466332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.466332 (E_RNA) where: Base-Base interactions energy: -159.202 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.006 local terms energy: -99.258698 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -209.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.705452 (E_RNA) where: Base-Base interactions energy: -111.567 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.151 local terms energy: -97.988315 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -189.087569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.087569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.087569 (E_RNA) where: Base-Base interactions energy: -104.485 where: short stacking energy: -47.058 Base-Backbone interact. energy: 1.256 local terms energy: -85.858096 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -10.442 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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -136.565307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.565307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.565307 (E_RNA) where: Base-Base interactions energy: -54.518 where: short stacking energy: -41.355 Base-Backbone interact. energy: -0.406 local terms energy: -81.641599 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -7.900 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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -125.664234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.664234 (E_RNA) where: Base-Base interactions energy: -55.264 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.039 local terms energy: -70.360365 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -106.604478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604478 (E_RNA) where: Base-Base interactions energy: -38.803 where: short stacking energy: -28.450 Base-Backbone interact. energy: -0.417 local terms energy: -67.384379 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -104.121589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.121589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.121589 (E_RNA) where: Base-Base interactions energy: -35.132 where: short stacking energy: -21.119 Base-Backbone interact. energy: 1.448 local terms energy: -70.437741 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -387.983775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.983775 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.471 local terms energy: -121.128172 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -383.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.037340 (E_RNA) where: Base-Base interactions energy: -252.805 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.004 local terms energy: -130.227590 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -335.701057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.701057 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -98.362 Base-Backbone interact. energy: -0.092 local terms energy: -111.155927 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -214.597101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.597101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.597101 (E_RNA) where: Base-Base interactions energy: -115.392 where: short stacking energy: -69.562 Base-Backbone interact. energy: -0.333 local terms energy: -98.871746 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.996 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -232.664920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.664920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.664920 (E_RNA) where: Base-Base interactions energy: -130.309 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.130 local terms energy: -102.225450 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -192.694789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.694789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.694789 (E_RNA) where: Base-Base interactions energy: -112.626 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.363 local terms energy: -79.705820 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -143.099604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.099604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.099604 (E_RNA) where: Base-Base interactions energy: -60.362 where: short stacking energy: -56.273 Base-Backbone interact. energy: -0.011 local terms energy: -82.726250 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -118.176767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.176767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.176767 (E_RNA) where: Base-Base interactions energy: -59.718 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.414 local terms energy: -58.044971 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: 1.577 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -113.768235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768235 (E_RNA) where: Base-Base interactions energy: -36.563 where: short stacking energy: -28.356 Base-Backbone interact. energy: 0.673 local terms energy: -77.878304 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -101.157751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.157751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.157751 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -27.538 Base-Backbone interact. energy: 0.245 local terms energy: -65.646779 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -382.622245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622245 (E_RNA) where: Base-Base interactions energy: -254.389 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.001 local terms energy: -128.232767 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -395.478875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.478875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.478875 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.109 local terms energy: -130.180560 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -327.364804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.364804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.364804 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.283 local terms energy: -113.801766 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -209.000507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000507 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.064 local terms energy: -95.503570 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -234.630075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.630075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.630075 (E_RNA) where: Base-Base interactions energy: -130.943 where: short stacking energy: -68.034 Base-Backbone interact. energy: -0.041 local terms energy: -103.646160 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -190.845697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.845697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.845697 (E_RNA) where: Base-Base interactions energy: -106.416 where: short stacking energy: -58.910 Base-Backbone interact. energy: 0.485 local terms energy: -84.915332 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -142.946141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.946141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.946141 (E_RNA) where: Base-Base interactions energy: -63.884 where: short stacking energy: -44.735 Base-Backbone interact. energy: 0.061 local terms energy: -79.122990 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -123.012577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.012577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.012577 (E_RNA) where: Base-Base interactions energy: -44.630 where: short stacking energy: -44.630 Base-Backbone interact. energy: -0.092 local terms energy: -78.290513 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -109.556644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.556644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.556644 (E_RNA) where: Base-Base interactions energy: -35.736 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.233 local terms energy: -73.586879 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -2.500 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -117.341572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.341572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.341572 (E_RNA) where: Base-Base interactions energy: -34.881 where: short stacking energy: -34.296 Base-Backbone interact. energy: -0.076 local terms energy: -82.384654 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -7.430 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -387.124573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124573 (E_RNA) where: Base-Base interactions energy: -260.270 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.064 local terms energy: -126.790756 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -381.400371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.400371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400371 (E_RNA) where: Base-Base interactions energy: -261.000 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.076 local terms energy: -120.325038 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.727 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -330.656528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.656528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656528 (E_RNA) where: Base-Base interactions energy: -234.343 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.596 local terms energy: -95.717657 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -27.573 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -222.556184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.556184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.556184 (E_RNA) where: Base-Base interactions energy: -119.159 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.179 local terms energy: -103.217979 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -204.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.634682 (E_RNA) where: Base-Base interactions energy: -106.143 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.014 local terms energy: -98.477187 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -234.907705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.907705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.907705 (E_RNA) where: Base-Base interactions energy: -141.528 where: short stacking energy: -73.269 Base-Backbone interact. energy: 1.032 local terms energy: -94.411612 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -129.527372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.527372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.527372 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -38.273 Base-Backbone interact. energy: -1.004 local terms energy: -72.440281 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -7.630 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -125.805178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.805178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.805178 (E_RNA) where: Base-Base interactions energy: -50.441 where: short stacking energy: -46.641 Base-Backbone interact. energy: 1.741 local terms energy: -77.104705 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -11.983 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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -122.654277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.654277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654277 (E_RNA) where: Base-Base interactions energy: -52.177 where: short stacking energy: -52.177 Base-Backbone interact. energy: -0.235 local terms energy: -70.242349 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -107.436628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.436628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.436628 (E_RNA) where: Base-Base interactions energy: -33.332 where: short stacking energy: -24.870 Base-Backbone interact. energy: 0.878 local terms energy: -74.982851 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -382.314383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.314383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314383 (E_RNA) where: Base-Base interactions energy: -261.031 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.010 local terms energy: -121.272874 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -377.370851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.370851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.370851 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.669 local terms energy: -117.787324 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -341.328579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.328579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.328579 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.180 local terms energy: -111.287279 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -253.450030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.450030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.450030 (E_RNA) where: Base-Base interactions energy: -148.461 where: short stacking energy: -94.016 Base-Backbone interact. energy: -0.056 local terms energy: -104.933497 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -22.456 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: 18 Temperature: 1.100000 Total energy: -253.512814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.512814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.512814 (E_RNA) where: Base-Base interactions energy: -157.179 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.101 local terms energy: -96.232875 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -21.192 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: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -177.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.884233 (E_RNA) where: Base-Base interactions energy: -102.785 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.073 local terms energy: -75.026027 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -5.280 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -134.778936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.778936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.778936 (E_RNA) where: Base-Base interactions energy: -72.693 where: short stacking energy: -43.618 Base-Backbone interact. energy: -0.482 local terms energy: -61.604223 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -123.533652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.533652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.533652 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -38.646 Base-Backbone interact. energy: 0.460 local terms energy: -82.337739 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -118.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.048362 (E_RNA) where: Base-Base interactions energy: -45.639 where: short stacking energy: -23.862 Base-Backbone interact. energy: 2.034 local terms energy: -74.443400 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -108.473840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.473840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.473840 (E_RNA) where: Base-Base interactions energy: -38.878 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.796 local terms energy: -68.800071 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.030 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -386.631567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631567 (E_RNA) where: Base-Base interactions energy: -266.692 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.010 local terms energy: -119.929680 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -358.790449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.790449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.790449 (E_RNA) where: Base-Base interactions energy: -244.733 where: short stacking energy: -102.976 Base-Backbone interact. energy: 0.216 local terms energy: -114.272775 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -378.758738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758738 (E_RNA) where: Base-Base interactions energy: -257.719 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.134 local terms energy: -120.904931 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -275.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.112747 (E_RNA) where: Base-Base interactions energy: -172.623 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.730 local terms energy: -101.759852 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -18.413 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -230.426472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.426472 (E_RNA) where: Base-Base interactions energy: -137.878 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.158 local terms energy: -92.390860 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -176.381121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.381121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.381121 (E_RNA) where: Base-Base interactions energy: -94.249 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.061 local terms energy: -82.070946 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -8.580 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: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -143.226728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.226728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.226728 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.409 local terms energy: -88.719883 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -11.585 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: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -130.830465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.830465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.830465 (E_RNA) where: Base-Base interactions energy: -54.871 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.116 local terms energy: -75.843826 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -13.800 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -108.324493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.324493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.324493 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.573 local terms energy: -56.106930 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -115.494845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.494845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.494845 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.055 local terms energy: -72.430937 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -391.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.951021 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.004 local terms energy: -133.180584 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -37.708 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -350.122897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.122897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.122897 (E_RNA) where: Base-Base interactions energy: -232.932 where: short stacking energy: -92.382 Base-Backbone interact. energy: -0.607 local terms energy: -116.583567 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -382.034226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.034226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.034226 (E_RNA) where: Base-Base interactions energy: -254.825 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.011 local terms energy: -127.197624 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.316 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -265.732826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.732826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.732826 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.301 local terms energy: -101.932141 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -228.324333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.324333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.324333 (E_RNA) where: Base-Base interactions energy: -142.978 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.094 local terms energy: -85.252164 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -190.573737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.573737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.573737 (E_RNA) where: Base-Base interactions energy: -104.355 where: short stacking energy: -55.698 Base-Backbone interact. energy: -0.260 local terms energy: -85.958403 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -13.074 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -127.644607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.644607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.644607 (E_RNA) where: Base-Base interactions energy: -47.389 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.364 local terms energy: -79.891388 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -128.430489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.430489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.430489 (E_RNA) where: Base-Base interactions energy: -48.467 where: short stacking energy: -42.794 Base-Backbone interact. energy: -0.556 local terms energy: -79.408096 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -122.476616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.476616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.476616 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.053 local terms energy: -69.710093 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -103.046871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.046871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.046871 (E_RNA) where: Base-Base interactions energy: -46.459 where: short stacking energy: -25.857 Base-Backbone interact. energy: -0.312 local terms energy: -56.275623 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: 5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -385.101753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.101753 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.062 local terms energy: -127.278334 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.601 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -347.764597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.764597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.764597 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.172 local terms energy: -114.330496 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -378.229526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.229526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.229526 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.765 local terms energy: -130.314765 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -240.071331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.071331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.071331 (E_RNA) where: Base-Base interactions energy: -135.027 where: short stacking energy: -75.100 Base-Backbone interact. energy: -1.721 local terms energy: -103.323270 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -19.320 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -284.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.475058 (E_RNA) where: Base-Base interactions energy: -191.022 where: short stacking energy: -67.803 Base-Backbone interact. energy: -0.343 local terms energy: -93.110382 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -19.521 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -187.071301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.071301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.071301 (E_RNA) where: Base-Base interactions energy: -101.751 where: short stacking energy: -61.097 Base-Backbone interact. energy: 0.395 local terms energy: -85.715967 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -126.993045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.993045 (E_RNA) where: Base-Base interactions energy: -43.500 where: short stacking energy: -30.619 Base-Backbone interact. energy: -0.287 local terms energy: -83.205920 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -4.618 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -107.237961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.237961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.237961 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -38.261 Base-Backbone interact. energy: -0.416 local terms energy: -64.658845 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: 5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -117.728612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.728612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.728612 (E_RNA) where: Base-Base interactions energy: -44.537 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.513 local terms energy: -72.678859 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -12.883 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -125.618491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.618491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.618491 (E_RNA) where: Base-Base interactions energy: -52.509 where: short stacking energy: -39.415 Base-Backbone interact. energy: -0.275 local terms energy: -72.834244 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -7.433 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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -399.171594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.171594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171594 (E_RNA) where: Base-Base interactions energy: -268.965 where: short stacking energy: -126.244 Base-Backbone interact. energy: 0.492 local terms energy: -130.698843 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.317 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -354.296579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.296579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.296579 (E_RNA) where: Base-Base interactions energy: -244.365 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.082 local terms energy: -109.848990 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -27.033 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -374.002451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.002451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.002451 (E_RNA) where: Base-Base interactions energy: -248.825 where: short stacking energy: -114.930 Base-Backbone interact. energy: 0.142 local terms energy: -125.319389 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -241.217054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.217054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.217054 (E_RNA) where: Base-Base interactions energy: -137.075 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.350 local terms energy: -103.792118 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -306.932603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.932603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.932603 (E_RNA) where: Base-Base interactions energy: -217.334 where: short stacking energy: -95.646 Base-Backbone interact. energy: 1.609 local terms energy: -91.207764 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -199.427339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.427339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.427339 (E_RNA) where: Base-Base interactions energy: -107.068 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.121 local terms energy: -92.238094 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -134.972547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.972547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.972547 (E_RNA) where: Base-Base interactions energy: -64.318 where: short stacking energy: -44.397 Base-Backbone interact. energy: 0.432 local terms energy: -71.086531 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -118.555428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.555428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.555428 (E_RNA) where: Base-Base interactions energy: -39.144 where: short stacking energy: -38.327 Base-Backbone interact. energy: 1.175 local terms energy: -80.587122 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -3.872 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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -117.072421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.072421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.072421 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.382 local terms energy: -73.889223 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -6.056 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: 22 Temperature: 1.350000 Total energy: -106.684405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.684405 (E_RNA) where: Base-Base interactions energy: -34.328 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.464 local terms energy: -71.892981 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -392.838735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.838735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.838735 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.154 local terms energy: -120.343516 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.422 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -373.957328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.957328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.957328 (E_RNA) where: Base-Base interactions energy: -253.720 where: short stacking energy: -98.534 Base-Backbone interact. energy: -1.399 local terms energy: -118.838103 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -327.669665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.669665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.669665 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.026 local terms energy: -106.737481 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -328.825825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.825825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.825825 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -88.236 Base-Backbone interact. energy: 3.771 local terms energy: -105.212748 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -223.300097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.300097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.300097 (E_RNA) where: Base-Base interactions energy: -121.450 where: short stacking energy: -69.490 Base-Backbone interact. energy: -0.211 local terms energy: -101.639250 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -183.139668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.139668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.139668 (E_RNA) where: Base-Base interactions energy: -102.427 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.509 local terms energy: -80.203574 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -14.357 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -126.254380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.254380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.254380 (E_RNA) where: Base-Base interactions energy: -48.355 where: short stacking energy: -41.342 Base-Backbone interact. energy: -0.147 local terms energy: -77.751911 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -149.078468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.078468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.078468 (E_RNA) where: Base-Base interactions energy: -75.372 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.356 local terms energy: -73.350746 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -116.906930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.906930 (E_RNA) where: Base-Base interactions energy: -57.389 where: short stacking energy: -27.615 Base-Backbone interact. energy: 1.013 local terms energy: -60.530669 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -115.921769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.921769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.921769 (E_RNA) where: Base-Base interactions energy: -46.358 where: short stacking energy: -35.311 Base-Backbone interact. energy: 0.342 local terms energy: -69.905394 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -396.334081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.334081 (E_RNA) where: Base-Base interactions energy: -267.350 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.000 local terms energy: -128.984144 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.314 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -379.783272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.783272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.783272 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.184 local terms energy: -124.304091 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -36.403 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: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -355.091050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.091050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.091050 (E_RNA) where: Base-Base interactions energy: -245.795 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.039 local terms energy: -109.257093 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -29.745 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -316.660700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.660700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.660700 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.524 local terms energy: -113.390728 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -224.415427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.415427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.415427 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -71.041 Base-Backbone interact. energy: -0.063 local terms energy: -88.469210 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -199.227248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.227248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.227248 (E_RNA) where: Base-Base interactions energy: -112.121 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.233 local terms energy: -86.873657 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -12.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -175.284841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.284841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.284841 (E_RNA) where: Base-Base interactions energy: -95.139 where: short stacking energy: -65.348 Base-Backbone interact. energy: -1.553 local terms energy: -78.593161 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -12.330 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -128.902231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.902231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.902231 (E_RNA) where: Base-Base interactions energy: -46.329 where: short stacking energy: -39.224 Base-Backbone interact. energy: -0.167 local terms energy: -82.406530 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -124.876291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876291 (E_RNA) where: Base-Base interactions energy: -53.485 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.071 local terms energy: -71.320376 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -103.054679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.054679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.054679 (E_RNA) where: Base-Base interactions energy: -32.450 where: short stacking energy: -27.160 Base-Backbone interact. energy: 0.964 local terms energy: -71.568223 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -2.934 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -394.923292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.923292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.923292 (E_RNA) where: Base-Base interactions energy: -273.576 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.239 local terms energy: -121.108510 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -382.922196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.922196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.922196 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.394 local terms energy: -124.716406 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.660 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -349.089198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.089198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.089198 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -98.602 Base-Backbone interact. energy: 0.150 local terms energy: -115.472374 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -28.763 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -319.806908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.806908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806908 (E_RNA) where: Base-Base interactions energy: -221.084 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.121 local terms energy: -98.602781 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -231.670632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.670632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.670632 (E_RNA) where: Base-Base interactions energy: -142.968 where: short stacking energy: -80.603 Base-Backbone interact. energy: -0.390 local terms energy: -88.313070 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -179.164231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.164231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.164231 (E_RNA) where: Base-Base interactions energy: -97.770 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.531 local terms energy: -80.863241 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -8.146 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -160.419930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.419930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.419930 (E_RNA) where: Base-Base interactions energy: -84.754 where: short stacking energy: -35.541 Base-Backbone interact. energy: -0.090 local terms energy: -75.576214 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -115.017674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.017674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.017674 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -34.406 Base-Backbone interact. energy: -0.593 local terms energy: -71.332293 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -110.735167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.735167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.735167 (E_RNA) where: Base-Base interactions energy: -41.460 where: short stacking energy: -40.336 Base-Backbone interact. energy: 1.163 local terms energy: -70.438862 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -6.478 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.572300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.572300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.572300 (E_RNA) where: Base-Base interactions energy: -39.305 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.983 local terms energy: -67.284750 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 1.653 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -389.089982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.089982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089982 (E_RNA) where: Base-Base interactions energy: -264.493 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.582 local terms energy: -124.015403 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -383.326901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326901 (E_RNA) where: Base-Base interactions energy: -263.370 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.088 local terms energy: -119.869183 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.892 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -336.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.194221 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.829 local terms energy: -109.452907 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -329.554267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.554267 (E_RNA) where: Base-Base interactions energy: -225.859 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.143 local terms energy: -103.552888 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -23.552 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -187.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.527594 (E_RNA) where: Base-Base interactions energy: -96.414 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.126 local terms energy: -90.987675 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -15.378 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -227.498595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.498595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.498595 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.167 local terms energy: -89.062177 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -15.996 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: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -172.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.698948 (E_RNA) where: Base-Base interactions energy: -91.380 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.265 local terms energy: -81.054631 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -122.346897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.346897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.346897 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.239 local terms energy: -74.897473 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -112.734172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.734172 (E_RNA) where: Base-Base interactions energy: -50.946 where: short stacking energy: -41.119 Base-Backbone interact. energy: 2.282 local terms energy: -64.069831 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -100.045706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.045706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.045706 (E_RNA) where: Base-Base interactions energy: -32.876 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.090 local terms energy: -67.078854 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -396.123423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123423 (E_RNA) where: Base-Base interactions energy: -268.085 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.607 local terms energy: -127.432205 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.652 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -387.583977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.583977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.583977 (E_RNA) where: Base-Base interactions energy: -259.587 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.318 local terms energy: -127.678946 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -34.906 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -330.934699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.934699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934699 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.479 local terms energy: -103.939556 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -27.560 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -327.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.714881 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -90.638 Base-Backbone interact. energy: 1.051 local terms energy: -111.614879 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -199.128618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.128618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.128618 (E_RNA) where: Base-Base interactions energy: -114.582 where: short stacking energy: -70.267 Base-Backbone interact. energy: 0.395 local terms energy: -84.942043 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -212.534444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.534444 (E_RNA) where: Base-Base interactions energy: -116.319 where: short stacking energy: -60.846 Base-Backbone interact. energy: -1.338 local terms energy: -94.877915 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -173.098994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.098994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.098994 (E_RNA) where: Base-Base interactions energy: -100.314 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.457 local terms energy: -72.327898 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -135.356954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.356954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.356954 (E_RNA) where: Base-Base interactions energy: -61.421 where: short stacking energy: -51.690 Base-Backbone interact. energy: 0.533 local terms energy: -74.469248 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -6.991 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -106.705965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.705965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.705965 (E_RNA) where: Base-Base interactions energy: -35.786 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.690 local terms energy: -70.229661 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -123.015535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.015535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.015535 (E_RNA) where: Base-Base interactions energy: -47.568 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.399 local terms energy: -75.048256 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -9.334 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: 28 Temperature: 0.900000 Total energy: -385.247792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.247792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.247792 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -117.014 Base-Backbone interact. energy: -0.003 local terms energy: -128.956052 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -390.658710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.658710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.658710 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -118.893 Base-Backbone interact. energy: -0.150 local terms energy: -123.881459 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.680 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -340.108859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.108859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.108859 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -79.819 Base-Backbone interact. energy: -0.470 local terms energy: -112.565895 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -330.076399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.076399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076399 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.622 local terms energy: -99.259566 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -26.054 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -219.604770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.604770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.604770 (E_RNA) where: Base-Base interactions energy: -120.020 where: short stacking energy: -67.811 Base-Backbone interact. energy: 0.186 local terms energy: -99.770446 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -173.439931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.439931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.439931 (E_RNA) where: Base-Base interactions energy: -87.690 where: short stacking energy: -50.907 Base-Backbone interact. energy: -0.394 local terms energy: -85.355989 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -16.318 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -170.468671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.468671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.468671 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -53.299 Base-Backbone interact. energy: 0.505 local terms energy: -80.538014 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -129.131283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.131283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.131283 (E_RNA) where: Base-Base interactions energy: -47.240 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.414 local terms energy: -81.476486 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -115.954640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.954640 (E_RNA) where: Base-Base interactions energy: -48.717 where: short stacking energy: -34.975 Base-Backbone interact. energy: -0.437 local terms energy: -66.800253 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -105.269979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.269979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.269979 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.342 local terms energy: -62.821635 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.135 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -401.317227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.317227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317227 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -120.478 Base-Backbone interact. energy: -1.921 local terms energy: -129.891516 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.684 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -393.395290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.395290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395290 (E_RNA) where: Base-Base interactions energy: -268.100 where: short stacking energy: -121.291 Base-Backbone interact. energy: -1.664 local terms energy: -123.631290 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -38.441 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -329.784965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.784965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.784965 (E_RNA) where: Base-Base interactions energy: -206.800 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.002 local terms energy: -122.983157 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -33.547 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -333.628886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.628886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.628886 (E_RNA) where: Base-Base interactions energy: -237.919 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.404 local terms energy: -95.306343 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -222.857239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.857239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.857239 (E_RNA) where: Base-Base interactions energy: -123.784 where: short stacking energy: -72.080 Base-Backbone interact. energy: -0.023 local terms energy: -99.050476 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -174.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.831866 (E_RNA) where: Base-Base interactions energy: -87.929 where: short stacking energy: -50.652 Base-Backbone interact. energy: -0.208 local terms energy: -86.695306 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -229.122236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.122236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.122236 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -74.853 Base-Backbone interact. energy: -0.061 local terms energy: -101.476779 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -134.818592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.818592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.818592 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.110 local terms energy: -85.878085 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -111.171722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.171722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.171722 (E_RNA) where: Base-Base interactions energy: -36.010 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.522 local terms energy: -74.639105 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -106.684535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.684535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.684535 (E_RNA) where: Base-Base interactions energy: -38.906 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.148 local terms energy: -67.630167 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -393.487087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.487087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.487087 (E_RNA) where: Base-Base interactions energy: -272.262 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.007 local terms energy: -121.217829 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -388.022940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.022940 (E_RNA) where: Base-Base interactions energy: -261.055 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.412 local terms energy: -126.556146 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -352.266145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.266145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.266145 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -100.991 Base-Backbone interact. energy: -0.265 local terms energy: -110.766721 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -340.002552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.002552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.002552 (E_RNA) where: Base-Base interactions energy: -224.509 where: short stacking energy: -92.837 Base-Backbone interact. energy: -1.395 local terms energy: -114.098172 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -212.420546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.420546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.420546 (E_RNA) where: Base-Base interactions energy: -127.730 where: short stacking energy: -67.200 Base-Backbone interact. energy: -0.169 local terms energy: -84.521627 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -144.148164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.148164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.148164 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.394 local terms energy: -77.440020 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -223.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.526415 (E_RNA) where: Base-Base interactions energy: -134.200 where: short stacking energy: -74.695 Base-Backbone interact. energy: -0.124 local terms energy: -89.202810 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -18.537 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -128.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.631116 (E_RNA) where: Base-Base interactions energy: -63.142 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.223 local terms energy: -65.265982 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -14.469 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: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -111.215945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.215945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.215945 (E_RNA) where: Base-Base interactions energy: -32.425 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.383 local terms energy: -78.408183 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -104.216911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.216911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.216911 (E_RNA) where: Base-Base interactions energy: -40.630 where: short stacking energy: -33.304 Base-Backbone interact. energy: -0.103 local terms energy: -63.483488 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -392.285720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.285720 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.001 local terms energy: -128.932927 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.436 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -364.284609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.284609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.284609 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -99.161 Base-Backbone interact. energy: -0.183 local terms energy: -114.645232 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -20.117 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -381.093831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.093831 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -122.499 Base-Backbone interact. energy: -2.039 local terms energy: -121.858952 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -322.242097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.242097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.242097 (E_RNA) where: Base-Base interactions energy: -216.133 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.297 local terms energy: -105.811639 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -227.510461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.510461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.510461 (E_RNA) where: Base-Base interactions energy: -130.138 where: short stacking energy: -66.338 Base-Backbone interact. energy: -0.880 local terms energy: -96.493081 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -14.058 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -211.921148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.921148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.921148 (E_RNA) where: Base-Base interactions energy: -117.816 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.358 local terms energy: -93.747255 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -13.094 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: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -124.964621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.964621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.964621 (E_RNA) where: Base-Base interactions energy: -53.173 where: short stacking energy: -37.599 Base-Backbone interact. energy: -0.463 local terms energy: -71.328584 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: 1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -117.631181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.631181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.631181 (E_RNA) where: Base-Base interactions energy: -47.119 where: short stacking energy: -47.119 Base-Backbone interact. energy: -0.146 local terms energy: -70.365647 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -114.883924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883924 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -44.892 Base-Backbone interact. energy: -0.449 local terms energy: -68.429166 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -110.889595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.889595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.889595 (E_RNA) where: Base-Base interactions energy: -44.834 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.709 local terms energy: -65.346692 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -4.799 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -391.296172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.296172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.296172 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.185 local terms energy: -124.568449 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.673 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -361.422264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.422264 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -109.657 Base-Backbone interact. energy: 1.733 local terms energy: -121.864070 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -383.386418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.386418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.386418 (E_RNA) where: Base-Base interactions energy: -255.091 where: short stacking energy: -119.680 Base-Backbone interact. energy: -1.746 local terms energy: -126.549626 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -313.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243306 (E_RNA) where: Base-Base interactions energy: -218.135 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.267 local terms energy: -94.841717 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -24.729 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -206.096486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096486 (E_RNA) where: Base-Base interactions energy: -120.700 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.137 local terms energy: -85.259580 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -224.016535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.016535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016535 (E_RNA) where: Base-Base interactions energy: -126.140 where: short stacking energy: -66.133 Base-Backbone interact. energy: -0.540 local terms energy: -97.335651 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -129.930155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930155 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.251 local terms energy: -81.993233 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -108.362976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.362976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.362976 (E_RNA) where: Base-Base interactions energy: -28.779 where: short stacking energy: -25.074 Base-Backbone interact. energy: -0.211 local terms energy: -79.372968 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -117.953751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.953751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.953751 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.746 local terms energy: -69.361875 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: 0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -109.772388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.772388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.772388 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -24.625 Base-Backbone interact. energy: -0.708 local terms energy: -70.939099 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -397.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.134481 (E_RNA) where: Base-Base interactions energy: -269.332 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.076 local terms energy: -127.726907 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -388.636600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.636600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.636600 (E_RNA) where: Base-Base interactions energy: -260.949 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.165 local terms energy: -127.523015 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.706 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: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -358.527087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.527087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.527087 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.294 local terms energy: -108.575018 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -342.710518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.710518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.710518 (E_RNA) where: Base-Base interactions energy: -235.592 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.216 local terms energy: -106.902470 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -219.032218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.032218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.032218 (E_RNA) where: Base-Base interactions energy: -121.923 where: short stacking energy: -76.562 Base-Backbone interact. energy: 1.012 local terms energy: -98.121024 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -179.888607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.888607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.888607 (E_RNA) where: Base-Base interactions energy: -93.262 where: short stacking energy: -57.365 Base-Backbone interact. energy: 0.637 local terms energy: -87.264085 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -13.827 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -126.909110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.909110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.909110 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -44.710 Base-Backbone interact. energy: 1.583 local terms energy: -71.874075 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.606 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -129.249614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.249614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.249614 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -37.521 Base-Backbone interact. energy: 2.450 local terms energy: -85.079526 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -15.458 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: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -113.381326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.381326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.381326 (E_RNA) where: Base-Base interactions energy: -42.538 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.056 local terms energy: -70.786781 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -2.711 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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -114.088981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.088981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.088981 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -25.237 Base-Backbone interact. energy: 0.002 local terms energy: -76.805262 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -392.616624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.616624 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.039 local terms energy: -127.784241 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.817 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -386.787088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.787088 (E_RNA) where: Base-Base interactions energy: -256.719 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.053 local terms energy: -130.015465 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -353.227587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.227587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.227587 (E_RNA) where: Base-Base interactions energy: -242.391 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.834 local terms energy: -110.002611 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -333.955284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.955284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.955284 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.280 local terms energy: -99.813961 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -234.662002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.662002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.662002 (E_RNA) where: Base-Base interactions energy: -131.860 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.819 local terms energy: -101.983387 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -19.141 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: 34 Temperature: 1.150000 Total energy: -178.877650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.877650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.877650 (E_RNA) where: Base-Base interactions energy: -83.139 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.582 local terms energy: -95.156443 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -128.211822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.211822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.211822 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -47.664 Base-Backbone interact. energy: 0.173 local terms energy: -76.007980 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -130.069994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.069994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.069994 (E_RNA) where: Base-Base interactions energy: -66.641 where: short stacking energy: -52.000 Base-Backbone interact. energy: -0.133 local terms energy: -63.296167 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -5.498 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -118.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.387951 (E_RNA) where: Base-Base interactions energy: -51.235 where: short stacking energy: -41.306 Base-Backbone interact. energy: -0.864 local terms energy: -66.288772 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -9.289 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -103.146416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.146416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.146416 (E_RNA) where: Base-Base interactions energy: -26.634 where: short stacking energy: -23.280 Base-Backbone interact. energy: -0.265 local terms energy: -76.248036 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -2.629 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -401.662477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.662477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.662477 (E_RNA) where: Base-Base interactions energy: -274.993 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.746 local terms energy: -125.923308 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -388.053036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.053036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.053036 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.007 local terms energy: -128.975443 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.695 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -340.517092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.517092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.517092 (E_RNA) where: Base-Base interactions energy: -235.042 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.008 local terms energy: -105.467193 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -331.122443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.122443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.122443 (E_RNA) where: Base-Base interactions energy: -226.093 where: short stacking energy: -86.194 Base-Backbone interact. energy: -0.109 local terms energy: -104.920780 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -21.279 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -213.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.708275 (E_RNA) where: Base-Base interactions energy: -124.654 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.336 local terms energy: -88.718342 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -196.855600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.855600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.855600 (E_RNA) where: Base-Base interactions energy: -112.173 where: short stacking energy: -55.266 Base-Backbone interact. energy: 0.019 local terms energy: -84.702215 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -133.406263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.406263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.406263 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -44.922 Base-Backbone interact. energy: 0.616 local terms energy: -85.903943 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -122.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.628557 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -37.064 Base-Backbone interact. energy: 3.975 local terms energy: -83.355638 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -115.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.507238 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -40.014 Base-Backbone interact. energy: 1.609 local terms energy: -74.135415 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -6.166 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -108.577452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.577452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.577452 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -32.414 Base-Backbone interact. energy: -0.296 local terms energy: -73.010487 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -399.355322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.355322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.355322 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.006 local terms energy: -128.716220 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -377.425039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.425039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.425039 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.432 local terms energy: -121.822092 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -353.785601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.785601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785601 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.867 local terms energy: -118.574412 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -337.199026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.199026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.199026 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -98.288 Base-Backbone interact. energy: 1.379 local terms energy: -115.055832 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -212.846379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.846379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.846379 (E_RNA) where: Base-Base interactions energy: -114.099 where: short stacking energy: -66.803 Base-Backbone interact. energy: 0.443 local terms energy: -99.191099 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -225.683674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.683674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.683674 (E_RNA) where: Base-Base interactions energy: -134.245 where: short stacking energy: -73.204 Base-Backbone interact. energy: 0.330 local terms energy: -91.768818 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -144.872850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.872850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.872850 (E_RNA) where: Base-Base interactions energy: -62.768 where: short stacking energy: -45.102 Base-Backbone interact. energy: 1.761 local terms energy: -83.865764 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -131.445767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.445767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.445767 (E_RNA) where: Base-Base interactions energy: -51.039 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.158 local terms energy: -80.248771 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -10.302 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -113.052021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.052021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.052021 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -33.258 Base-Backbone interact. energy: -1.653 local terms energy: -68.674173 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -107.374026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.374026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.374026 (E_RNA) where: Base-Base interactions energy: -40.764 where: short stacking energy: -40.361 Base-Backbone interact. energy: -0.256 local terms energy: -66.354744 where: bonds (distance) C4'-P energy: -7.599 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -6.876 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -400.428566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.428566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.428566 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.898 local terms energy: -127.380392 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -377.592862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.592862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.592862 (E_RNA) where: Base-Base interactions energy: -252.455 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.480 local terms energy: -124.658236 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -345.068098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.068098 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.012 local terms energy: -109.028115 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -28.031 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -341.776648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.776648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.776648 (E_RNA) where: Base-Base interactions energy: -232.332 where: short stacking energy: -107.479 Base-Backbone interact. energy: 0.422 local terms energy: -109.867161 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -221.503195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503195 (E_RNA) where: Base-Base interactions energy: -136.311 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.475 local terms energy: -84.717686 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -225.611345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.611345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.611345 (E_RNA) where: Base-Base interactions energy: -133.070 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.864 local terms energy: -91.677959 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -136.482479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.482479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.482479 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -50.284 Base-Backbone interact. energy: -0.299 local terms energy: -82.213271 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -120.900023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.900023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.900023 (E_RNA) where: Base-Base interactions energy: -47.918 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.310 local terms energy: -72.672199 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -14.169 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -105.589193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589193 (E_RNA) where: Base-Base interactions energy: -34.582 where: short stacking energy: -29.722 Base-Backbone interact. energy: 0.850 local terms energy: -71.856953 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -93.839879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.839879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839879 (E_RNA) where: Base-Base interactions energy: -26.255 where: short stacking energy: -26.255 Base-Backbone interact. energy: -0.437 local terms energy: -67.147112 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -390.447678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.447678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.447678 (E_RNA) where: Base-Base interactions energy: -266.040 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.218 local terms energy: -124.189181 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -387.163234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.163234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.163234 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -118.483 Base-Backbone interact. energy: -0.148 local terms energy: -127.652221 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.126 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -336.228916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.228916 (E_RNA) where: Base-Base interactions energy: -222.677 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.042 local terms energy: -113.509311 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -335.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.704501 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.225 local terms energy: -110.524314 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -220.961534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.961534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.961534 (E_RNA) where: Base-Base interactions energy: -138.561 where: short stacking energy: -58.806 Base-Backbone interact. energy: -0.227 local terms energy: -82.173670 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -222.425269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.425269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.425269 (E_RNA) where: Base-Base interactions energy: -134.197 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.534 local terms energy: -87.694310 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -140.120139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.120139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.120139 (E_RNA) where: Base-Base interactions energy: -58.637 where: short stacking energy: -37.701 Base-Backbone interact. energy: -1.057 local terms energy: -80.425519 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -126.817461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.817461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.817461 (E_RNA) where: Base-Base interactions energy: -46.541 where: short stacking energy: -38.337 Base-Backbone interact. energy: 2.443 local terms energy: -82.719901 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -107.001150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.001150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.001150 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -44.028 Base-Backbone interact. energy: -0.650 local terms energy: -59.400665 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -112.322147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.322147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.322147 (E_RNA) where: Base-Base interactions energy: -47.628 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.388 local terms energy: -64.306271 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -391.590817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590817 (E_RNA) where: Base-Base interactions energy: -260.452 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.089 local terms energy: -131.049570 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -37.082 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: 39 Temperature: 0.950000 Total energy: -379.933204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.933204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933204 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.042 local terms energy: -125.470801 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -337.724982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.724982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.724982 (E_RNA) where: Base-Base interactions energy: -226.245 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.583 local terms energy: -110.897029 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -346.599566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.599566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.599566 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.481 local terms energy: -116.721650 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -220.838491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.838491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838491 (E_RNA) where: Base-Base interactions energy: -125.039 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.122 local terms energy: -95.677960 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -214.264354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.264354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264354 (E_RNA) where: Base-Base interactions energy: -124.252 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.507 local terms energy: -89.505434 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -15.132 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -128.022703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.022703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.022703 (E_RNA) where: Base-Base interactions energy: -58.973 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.747 local terms energy: -68.302110 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -123.343843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.343843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.343843 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -42.868 Base-Backbone interact. energy: -0.020 local terms energy: -80.455001 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -118.071137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.071137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.071137 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -50.343 Base-Backbone interact. energy: 0.512 local terms energy: -64.355192 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.621 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -105.482434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.482434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.482434 (E_RNA) where: Base-Base interactions energy: -36.676 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.668 local terms energy: -68.138446 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: 2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -395.017205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.017205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.017205 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.022 local terms energy: -128.705903 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.857 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -383.908669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.908669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908669 (E_RNA) where: Base-Base interactions energy: -259.758 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.017 local terms energy: -124.133394 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -348.428463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428463 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -101.068 Base-Backbone interact. energy: -1.472 local terms energy: -112.492777 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -327.885878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.885878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.885878 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -91.393 Base-Backbone interact. energy: -0.010 local terms energy: -111.890321 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -28.974 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -209.050004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.050004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.050004 (E_RNA) where: Base-Base interactions energy: -125.675 where: short stacking energy: -56.277 Base-Backbone interact. energy: 1.050 local terms energy: -84.424985 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -12.803 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -223.146150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.146150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.146150 (E_RNA) where: Base-Base interactions energy: -123.864 where: short stacking energy: -56.415 Base-Backbone interact. energy: -0.173 local terms energy: -99.109856 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -138.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.069767 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -63.201 Base-Backbone interact. energy: -0.175 local terms energy: -74.579261 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -122.717924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.717924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.717924 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -34.388 Base-Backbone interact. energy: -0.228 local terms energy: -81.919496 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -106.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610315 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -30.289 Base-Backbone interact. energy: -1.151 local terms energy: -68.817892 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -126.321347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.321347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.321347 (E_RNA) where: Base-Base interactions energy: -65.860 where: short stacking energy: -37.769 Base-Backbone interact. energy: -1.030 local terms energy: -59.430631 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -392.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.388074 (E_RNA) where: Base-Base interactions energy: -267.440 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.650 local terms energy: -124.297789 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -362.343403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.343403 (E_RNA) where: Base-Base interactions energy: -240.048 where: short stacking energy: -97.021 Base-Backbone interact. energy: -1.575 local terms energy: -120.720430 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -379.886476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.886476 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.067 local terms energy: -119.360765 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -344.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.403350 (E_RNA) where: Base-Base interactions energy: -234.347 where: short stacking energy: -96.369 Base-Backbone interact. energy: -1.417 local terms energy: -108.639763 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -29.538 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -200.098451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.098451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.098451 (E_RNA) where: Base-Base interactions energy: -111.376 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.248 local terms energy: -88.474770 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -200.989641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.989641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.989641 (E_RNA) where: Base-Base interactions energy: -113.069 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.257 local terms energy: -87.663750 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -131.642936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.642936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.642936 (E_RNA) where: Base-Base interactions energy: -51.386 where: short stacking energy: -47.367 Base-Backbone interact. energy: -0.551 local terms energy: -79.705681 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.185742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.185742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.185742 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -36.354 Base-Backbone interact. energy: 0.231 local terms energy: -82.057333 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -118.254000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.254000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.254000 (E_RNA) where: Base-Base interactions energy: -49.736 where: short stacking energy: -45.863 Base-Backbone interact. energy: -0.672 local terms energy: -67.846408 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -108.149562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.149562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.149562 (E_RNA) where: Base-Base interactions energy: -33.803 where: short stacking energy: -27.893 Base-Backbone interact. energy: 0.020 local terms energy: -74.366914 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -372.667753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667753 (E_RNA) where: Base-Base interactions energy: -247.741 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.038 local terms energy: -124.889211 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.714 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -394.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.486027 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.001 local terms energy: -124.023553 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.082 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -373.799825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799825 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.315 local terms energy: -116.177423 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -16.208 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -334.813341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.813341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.813341 (E_RNA) where: Base-Base interactions energy: -222.289 where: short stacking energy: -88.712 Base-Backbone interact. energy: -0.005 local terms energy: -112.518990 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -229.544755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.544755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.544755 (E_RNA) where: Base-Base interactions energy: -125.834 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.064 local terms energy: -103.647040 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -214.966752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.966752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.966752 (E_RNA) where: Base-Base interactions energy: -127.485 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.055 local terms energy: -87.426913 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -143.490092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.490092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.490092 (E_RNA) where: Base-Base interactions energy: -49.395 where: short stacking energy: -47.443 Base-Backbone interact. energy: -0.556 local terms energy: -93.539240 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -129.123227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.123227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.123227 (E_RNA) where: Base-Base interactions energy: -47.390 where: short stacking energy: -30.016 Base-Backbone interact. energy: 0.684 local terms energy: -82.417525 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.389 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -108.101344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.101344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.101344 (E_RNA) where: Base-Base interactions energy: -44.585 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.072 local terms energy: -63.444136 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -10.425 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -108.843365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843365 (E_RNA) where: Base-Base interactions energy: -38.172 where: short stacking energy: -38.172 Base-Backbone interact. energy: 2.507 local terms energy: -73.178369 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -13.313 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -382.680107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.680107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.680107 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.078 local terms energy: -121.063489 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -382.681406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.681406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.681406 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.002 local terms energy: -124.420164 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -366.306652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.306652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.306652 (E_RNA) where: Base-Base interactions energy: -249.332 where: short stacking energy: -108.774 Base-Backbone interact. energy: 0.090 local terms energy: -117.064817 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -19.269 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: 43 Temperature: 1.050000 Total energy: -328.266666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266666 (E_RNA) where: Base-Base interactions energy: -215.553 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.615 local terms energy: -112.098661 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -18.678 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -213.554444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554444 (E_RNA) where: Base-Base interactions energy: -116.809 where: short stacking energy: -56.783 Base-Backbone interact. energy: 2.269 local terms energy: -99.014284 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -223.361763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.361763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.361763 (E_RNA) where: Base-Base interactions energy: -121.371 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.124 local terms energy: -101.867181 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -19.956 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -139.459789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.459789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.459789 (E_RNA) where: Base-Base interactions energy: -54.461 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.142 local terms energy: -84.857143 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -12.822 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -140.048809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.048809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.048809 (E_RNA) where: Base-Base interactions energy: -62.982 where: short stacking energy: -56.614 Base-Backbone interact. energy: 0.689 local terms energy: -77.755481 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -119.168822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.168822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.168822 (E_RNA) where: Base-Base interactions energy: -52.781 where: short stacking energy: -33.882 Base-Backbone interact. energy: -0.282 local terms energy: -66.105693 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -110.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.436679 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -44.648 Base-Backbone interact. energy: -0.143 local terms energy: -64.270474 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -393.226865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.226865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.226865 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.004 local terms energy: -124.109620 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.824 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -366.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.947920 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -100.273 Base-Backbone interact. energy: -0.539 local terms energy: -115.238354 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -347.098488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.098488 (E_RNA) where: Base-Base interactions energy: -232.754 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.539 local terms energy: -113.805590 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -373.019360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.019360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.019360 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.008 local terms energy: -127.015975 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -38.973 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -220.060058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.060058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.060058 (E_RNA) where: Base-Base interactions energy: -117.762 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.157 local terms energy: -102.141025 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -210.531860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.531860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.531860 (E_RNA) where: Base-Base interactions energy: -114.949 where: short stacking energy: -73.208 Base-Backbone interact. energy: 0.563 local terms energy: -96.145961 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -137.395261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.395261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.395261 (E_RNA) where: Base-Base interactions energy: -59.464 where: short stacking energy: -40.040 Base-Backbone interact. energy: 0.084 local terms energy: -78.015923 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -111.024989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.024989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.024989 (E_RNA) where: Base-Base interactions energy: -38.811 where: short stacking energy: -33.193 Base-Backbone interact. energy: 0.412 local terms energy: -72.626513 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -134.654750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654750 (E_RNA) where: Base-Base interactions energy: -45.019 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.879 local terms energy: -88.757366 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -10.522 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -115.191327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.191327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.191327 (E_RNA) where: Base-Base interactions energy: -34.301 where: short stacking energy: -33.786 Base-Backbone interact. energy: 0.382 local terms energy: -81.272249 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -393.645536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645536 (E_RNA) where: Base-Base interactions energy: -264.243 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.789 local terms energy: -128.612813 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.493 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -363.425088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.425088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.425088 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.447 local terms energy: -115.748343 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -346.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.652196 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.002 local terms energy: -120.864803 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.607 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -376.465930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.465930 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -118.461 Base-Backbone interact. energy: -0.365 local terms energy: -120.788545 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -227.721629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.721629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.721629 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.670 local terms energy: -86.937700 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -220.012759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.012759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.012759 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -70.847 Base-Backbone interact. energy: 2.088 local terms energy: -86.988307 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -143.633229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.633229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.633229 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -45.476 Base-Backbone interact. energy: 1.446 local terms energy: -79.598168 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -9.264 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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -127.220877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.220877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.220877 (E_RNA) where: Base-Base interactions energy: -43.054 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.238 local terms energy: -83.929317 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -111.032871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.032871 (E_RNA) where: Base-Base interactions energy: -42.568 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.408 local terms energy: -68.056614 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: 6.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -103.159546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.159546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.159546 (E_RNA) where: Base-Base interactions energy: -47.631 where: short stacking energy: -42.824 Base-Backbone interact. energy: 2.325 local terms energy: -57.853495 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -3.115 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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -402.062967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.062967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.062967 (E_RNA) where: Base-Base interactions energy: -281.983 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.001 local terms energy: -120.079777 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.600 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -357.250785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.250785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.250785 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -94.234 Base-Backbone interact. energy: -0.127 local terms energy: -114.394872 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -18.708 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -379.305214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.305214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.305214 (E_RNA) where: Base-Base interactions energy: -250.819 where: short stacking energy: -123.942 Base-Backbone interact. energy: 0.272 local terms energy: -128.758507 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -348.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.223472 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.703 local terms energy: -117.037144 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -229.456367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.456367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.456367 (E_RNA) where: Base-Base interactions energy: -135.339 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.089 local terms energy: -94.028940 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -219.066012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.066012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.066012 (E_RNA) where: Base-Base interactions energy: -126.430 where: short stacking energy: -75.388 Base-Backbone interact. energy: -0.208 local terms energy: -92.428191 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -120.114708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.114708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.114708 (E_RNA) where: Base-Base interactions energy: -38.641 where: short stacking energy: -31.145 Base-Backbone interact. energy: 0.326 local terms energy: -81.799984 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -129.914470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.914470 (E_RNA) where: Base-Base interactions energy: -50.841 where: short stacking energy: -49.248 Base-Backbone interact. energy: 1.224 local terms energy: -80.296557 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -12.852 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -118.104543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.104543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.104543 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -39.848 Base-Backbone interact. energy: -0.208 local terms energy: -78.048317 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -136.031833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.031833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.031833 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -41.315 Base-Backbone interact. energy: -1.728 local terms energy: -68.470677 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -393.105080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.105080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.105080 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.003 local terms energy: -124.366477 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.637 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -377.790291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.790291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.790291 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.003 local terms energy: -119.835802 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -340.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125796 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.156 local terms energy: -113.778399 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -331.714513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.714513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.714513 (E_RNA) where: Base-Base interactions energy: -221.513 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.130 local terms energy: -110.071293 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -232.230649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.230649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.230649 (E_RNA) where: Base-Base interactions energy: -133.008 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.296 local terms energy: -98.926104 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -25.047 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -196.046433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.046433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.046433 (E_RNA) where: Base-Base interactions energy: -104.534 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.588 local terms energy: -90.924892 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -121.247898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.247898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.247898 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.140 local terms energy: -73.288338 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -10.948 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -136.406611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.406611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.406611 (E_RNA) where: Base-Base interactions energy: -67.346 where: short stacking energy: -32.943 Base-Backbone interact. energy: -0.411 local terms energy: -68.650528 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: 0.727 tors. eta vs tors. theta energy: -2.394 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -112.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.514601 (E_RNA) where: Base-Base interactions energy: -38.852 where: short stacking energy: -32.646 Base-Backbone interact. energy: -0.582 local terms energy: -73.081433 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.634032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.634032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.634032 (E_RNA) where: Base-Base interactions energy: -38.359 where: short stacking energy: -31.421 Base-Backbone interact. energy: 2.221 local terms energy: -74.495630 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -386.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194755 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -116.882 Base-Backbone interact. energy: 0.053 local terms energy: -118.969092 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -374.998551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998551 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.533 local terms energy: -122.125823 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.444 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -354.537998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.537998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.537998 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -97.471 Base-Backbone interact. energy: -0.803 local terms energy: -123.047731 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -325.209026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.209026 (E_RNA) where: Base-Base interactions energy: -222.592 where: short stacking energy: -82.529 Base-Backbone interact. energy: 0.173 local terms energy: -102.790222 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -238.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720147 (E_RNA) where: Base-Base interactions energy: -141.731 where: short stacking energy: -71.866 Base-Backbone interact. energy: 0.267 local terms energy: -97.256195 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -190.320818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.320818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.320818 (E_RNA) where: Base-Base interactions energy: -103.387 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.231 local terms energy: -86.702658 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -154.713359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.713359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.713359 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.055 local terms energy: -87.925638 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -123.363699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.363699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.363699 (E_RNA) where: Base-Base interactions energy: -55.429 where: short stacking energy: -48.187 Base-Backbone interact. energy: -0.137 local terms energy: -67.798064 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -112.172833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172833 (E_RNA) where: Base-Base interactions energy: -32.031 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.096 local terms energy: -80.045970 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -5.132 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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -106.111026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.111026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.111026 (E_RNA) where: Base-Base interactions energy: -36.696 where: short stacking energy: -30.376 Base-Backbone interact. energy: -0.213 local terms energy: -69.201606 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: 8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -394.563614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.563614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.563614 (E_RNA) where: Base-Base interactions energy: -272.869 where: short stacking energy: -121.733 Base-Backbone interact. energy: 0.315 local terms energy: -122.009937 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.079 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -388.166663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166663 (E_RNA) where: Base-Base interactions energy: -268.211 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.152 local terms energy: -119.803820 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -327.311961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.311961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.311961 (E_RNA) where: Base-Base interactions energy: -219.489 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.009 local terms energy: -107.814741 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -329.732893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.732893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732893 (E_RNA) where: Base-Base interactions energy: -223.533 where: short stacking energy: -77.534 Base-Backbone interact. energy: -0.881 local terms energy: -105.319595 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -207.332906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.332906 (E_RNA) where: Base-Base interactions energy: -108.154 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.552 local terms energy: -98.627414 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -214.442642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.442642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.442642 (E_RNA) where: Base-Base interactions energy: -122.040 where: short stacking energy: -60.511 Base-Backbone interact. energy: -1.960 local terms energy: -90.442064 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -126.360447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.360447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.360447 (E_RNA) where: Base-Base interactions energy: -52.208 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.305 local terms energy: -73.847310 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -116.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.470795 (E_RNA) where: Base-Base interactions energy: -37.532 where: short stacking energy: -30.635 Base-Backbone interact. energy: 0.018 local terms energy: -78.957172 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -1.947 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -160.974488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.974488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.974488 (E_RNA) where: Base-Base interactions energy: -92.125 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.256 local terms energy: -68.593563 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -0.872 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -106.370686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.370686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.370686 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -37.907 Base-Backbone interact. energy: 0.100 local terms energy: -65.965612 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: -0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -381.536645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.536645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.536645 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.006 local terms energy: -128.717047 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -383.370045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.370045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.370045 (E_RNA) where: Base-Base interactions energy: -264.464 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.046 local terms energy: -118.859627 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -338.081993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.081993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.081993 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.165 local terms energy: -111.636761 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -27.066 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -331.005956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.005956 (E_RNA) where: Base-Base interactions energy: -215.664 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.818 local terms energy: -114.523873 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -217.050644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.050644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.050644 (E_RNA) where: Base-Base interactions energy: -123.601 where: short stacking energy: -57.760 Base-Backbone interact. energy: -0.999 local terms energy: -92.450249 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -216.842673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.842673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.842673 (E_RNA) where: Base-Base interactions energy: -120.715 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.688 local terms energy: -95.439818 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -15.294 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: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -134.360331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.360331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.360331 (E_RNA) where: Base-Base interactions energy: -55.396 where: short stacking energy: -43.735 Base-Backbone interact. energy: 1.539 local terms energy: -80.503486 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -115.360473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360473 (E_RNA) where: Base-Base interactions energy: -38.262 where: short stacking energy: -26.254 Base-Backbone interact. energy: 0.327 local terms energy: -77.424630 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -11.718 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: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -143.245400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.245400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.245400 (E_RNA) where: Base-Base interactions energy: -63.181 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.221 local terms energy: -79.843441 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -154.874162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.874162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.874162 (E_RNA) where: Base-Base interactions energy: -87.950 where: short stacking energy: -59.152 Base-Backbone interact. energy: 0.410 local terms energy: -67.333763 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -388.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714724 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.170 local terms energy: -126.236222 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -382.203018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.203018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.203018 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.003 local terms energy: -125.827039 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -357.846894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.846894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.846894 (E_RNA) where: Base-Base interactions energy: -246.707 where: short stacking energy: -102.943 Base-Backbone interact. energy: 0.592 local terms energy: -111.731182 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -336.015752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.015752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015752 (E_RNA) where: Base-Base interactions energy: -220.722 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.536 local terms energy: -114.757933 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -233.307140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.307140 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -67.474 Base-Backbone interact. energy: 0.886 local terms energy: -89.023396 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -12.663 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -204.697619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697619 (E_RNA) where: Base-Base interactions energy: -107.061 where: short stacking energy: -62.410 Base-Backbone interact. energy: 0.308 local terms energy: -97.944156 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -13.954 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -135.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.126567 (E_RNA) where: Base-Base interactions energy: -54.169 where: short stacking energy: -33.171 Base-Backbone interact. energy: 0.712 local terms energy: -81.669551 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -137.822083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.822083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.822083 (E_RNA) where: Base-Base interactions energy: -68.954 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.038 local terms energy: -68.830212 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -117.874420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.874420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.874420 (E_RNA) where: Base-Base interactions energy: -51.158 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.194 local terms energy: -66.522098 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -108.359340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.359340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.359340 (E_RNA) where: Base-Base interactions energy: -46.513 where: short stacking energy: -39.154 Base-Backbone interact. energy: -0.240 local terms energy: -61.605732 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: 0.148 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -382.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.871641 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -114.257 Base-Backbone interact. energy: 0.764 local terms energy: -125.738447 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -395.078915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.078915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078915 (E_RNA) where: Base-Base interactions energy: -260.812 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.001 local terms energy: -134.265480 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -39.224 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -345.534181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.534181 (E_RNA) where: Base-Base interactions energy: -232.388 where: short stacking energy: -99.449 Base-Backbone interact. energy: -0.098 local terms energy: -113.048659 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -29.803 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -339.730593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.730593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.730593 (E_RNA) where: Base-Base interactions energy: -236.405 where: short stacking energy: -92.094 Base-Backbone interact. energy: -0.657 local terms energy: -102.668409 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -24.424 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: 52 Temperature: 1.100000 Total energy: -244.340920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340920 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.262 local terms energy: -95.290217 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -216.986750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.986750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.986750 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.653 local terms energy: -89.575255 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -15.347 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -156.605185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.605185 (E_RNA) where: Base-Base interactions energy: -78.536 where: short stacking energy: -51.755 Base-Backbone interact. energy: -0.242 local terms energy: -77.827558 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -119.919827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.919827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.919827 (E_RNA) where: Base-Base interactions energy: -58.020 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.349 local terms energy: -61.550499 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -6.379 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -119.925060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.925060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.925060 (E_RNA) where: Base-Base interactions energy: -60.136 where: short stacking energy: -29.866 Base-Backbone interact. energy: -0.602 local terms energy: -59.187412 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: 0.350 tors. eta vs tors. theta energy: 3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -109.875190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.875190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.875190 (E_RNA) where: Base-Base interactions energy: -41.458 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.265 local terms energy: -68.153063 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -391.793460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.793460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.793460 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.335 local terms energy: -133.425929 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -38.746 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -385.371576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.371576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.371576 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -115.436 Base-Backbone interact. energy: 0.869 local terms energy: -121.815326 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -12.345 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -344.394315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.394315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394315 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.087 local terms energy: -107.773482 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -15.481 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -327.230006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.230006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230006 (E_RNA) where: Base-Base interactions energy: -218.770 where: short stacking energy: -98.806 Base-Backbone interact. energy: 2.180 local terms energy: -110.639339 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -26.029 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -231.100663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.100663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.100663 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.386 local terms energy: -82.186087 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -222.947698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.947698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.947698 (E_RNA) where: Base-Base interactions energy: -128.200 where: short stacking energy: -73.213 Base-Backbone interact. energy: -0.127 local terms energy: -94.620339 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -164.195219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.195219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.195219 (E_RNA) where: Base-Base interactions energy: -90.690 where: short stacking energy: -42.713 Base-Backbone interact. energy: -0.181 local terms energy: -73.323583 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -4.457 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: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -113.530779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.530779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.530779 (E_RNA) where: Base-Base interactions energy: -42.132 where: short stacking energy: -36.066 Base-Backbone interact. energy: -0.211 local terms energy: -71.187482 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -1.924 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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -122.910476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.910476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.910476 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -33.009 Base-Backbone interact. energy: -1.817 local terms energy: -78.346402 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -20.476 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -102.606900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.606900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.606900 (E_RNA) where: Base-Base interactions energy: -36.378 where: short stacking energy: -31.162 Base-Backbone interact. energy: 4.862 local terms energy: -71.091847 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -1.981 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -392.221207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.221207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.221207 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.286 local terms energy: -123.611009 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -34.824 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -384.853856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.853856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.853856 (E_RNA) where: Base-Base interactions energy: -251.752 where: short stacking energy: -109.781 Base-Backbone interact. energy: 0.785 local terms energy: -133.886455 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -353.815872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.815872 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.348 local terms energy: -115.044821 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -353.547352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.547352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.547352 (E_RNA) where: Base-Base interactions energy: -240.994 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.888 local terms energy: -111.665710 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -245.306813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.306813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.306813 (E_RNA) where: Base-Base interactions energy: -147.856 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.022 local terms energy: -97.428801 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -239.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.084258 (E_RNA) where: Base-Base interactions energy: -150.892 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.089 local terms energy: -88.103597 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -130.345382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.345382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.345382 (E_RNA) where: Base-Base interactions energy: -53.730 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.148 local terms energy: -76.467579 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -7.828 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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -183.770111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.770111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.770111 (E_RNA) where: Base-Base interactions energy: -103.975 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.836 local terms energy: -78.959244 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -109.361044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.361044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.361044 (E_RNA) where: Base-Base interactions energy: -47.049 where: short stacking energy: -31.173 Base-Backbone interact. energy: -0.431 local terms energy: -61.880951 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: 10.425 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -102.769095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.769095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.769095 (E_RNA) where: Base-Base interactions energy: -37.915 where: short stacking energy: -32.276 Base-Backbone interact. energy: 0.098 local terms energy: -64.951718 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -394.144237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144237 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.671 local terms energy: -126.221714 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -350.267341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.267341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.267341 (E_RNA) where: Base-Base interactions energy: -238.927 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.139 local terms energy: -111.201031 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -383.001929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.001929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.001929 (E_RNA) where: Base-Base interactions energy: -258.768 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.445 local terms energy: -123.788629 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -334.163393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.163393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.163393 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.015 local terms energy: -99.563965 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -26.629 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -258.174429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.174429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.174429 (E_RNA) where: Base-Base interactions energy: -163.662 where: short stacking energy: -85.445 Base-Backbone interact. energy: -1.452 local terms energy: -93.060524 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -15.880 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -208.257732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.257732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.257732 (E_RNA) where: Base-Base interactions energy: -125.900 where: short stacking energy: -62.605 Base-Backbone interact. energy: 1.841 local terms energy: -84.199261 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -121.442292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.442292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.442292 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.678 local terms energy: -79.356430 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -122.987737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.987737 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -43.773 Base-Backbone interact. energy: 0.292 local terms energy: -76.506701 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -7.003 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: 55 Temperature: 1.300000 Total energy: -113.466415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.466415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.466415 (E_RNA) where: Base-Base interactions energy: -47.164 where: short stacking energy: -38.435 Base-Backbone interact. energy: -0.014 local terms energy: -66.288353 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -99.630198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.630198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.630198 (E_RNA) where: Base-Base interactions energy: -26.659 where: short stacking energy: -23.156 Base-Backbone interact. energy: 0.058 local terms energy: -73.029073 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -391.348506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.348506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.348506 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -119.442 Base-Backbone interact. energy: 0.449 local terms energy: -125.015563 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -361.715924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.715924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.715924 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.652 local terms energy: -115.358208 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -370.105504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.105504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.105504 (E_RNA) where: Base-Base interactions energy: -255.482 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.284 local terms energy: -114.339685 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.189 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -336.610002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.610002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.610002 (E_RNA) where: Base-Base interactions energy: -236.851 where: short stacking energy: -97.300 Base-Backbone interact. energy: -0.044 local terms energy: -99.714954 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -27.528 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -219.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.491073 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.015 local terms energy: -94.947947 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -212.125987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.125987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.125987 (E_RNA) where: Base-Base interactions energy: -123.326 where: short stacking energy: -73.040 Base-Backbone interact. energy: -0.057 local terms energy: -88.742970 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -127.737152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.737152 (E_RNA) where: Base-Base interactions energy: -59.708 where: short stacking energy: -40.284 Base-Backbone interact. energy: 0.026 local terms energy: -68.054578 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -116.252958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.252958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.252958 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.232 local terms energy: -75.487940 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -1.604 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -117.155798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.155798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.155798 (E_RNA) where: Base-Base interactions energy: -46.392 where: short stacking energy: -45.830 Base-Backbone interact. energy: 3.984 local terms energy: -74.747397 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -1.852 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -110.649563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.649563 (E_RNA) where: Base-Base interactions energy: -55.790 where: short stacking energy: -36.970 Base-Backbone interact. energy: -0.274 local terms energy: -54.585330 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -389.736395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736395 (E_RNA) where: Base-Base interactions energy: -266.268 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.154 local terms energy: -123.314298 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.441 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -383.781032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781032 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.347 local terms energy: -122.579275 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -353.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017438 (E_RNA) where: Base-Base interactions energy: -230.714 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.059 local terms energy: -122.244372 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -317.547259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.547259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.547259 (E_RNA) where: Base-Base interactions energy: -207.911 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.329 local terms energy: -109.307003 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -223.682367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.682367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.682367 (E_RNA) where: Base-Base interactions energy: -124.872 where: short stacking energy: -59.158 Base-Backbone interact. energy: -0.621 local terms energy: -98.189790 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -11.302 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -194.201868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.201868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.201868 (E_RNA) where: Base-Base interactions energy: -120.589 where: short stacking energy: -51.431 Base-Backbone interact. energy: -0.182 local terms energy: -73.431390 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -13.237 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -141.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.262052 (E_RNA) where: Base-Base interactions energy: -52.601 where: short stacking energy: -49.900 Base-Backbone interact. energy: -1.312 local terms energy: -87.349643 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -8.393 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: 57 Temperature: 1.250000 Total energy: -144.527448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.527448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.527448 (E_RNA) where: Base-Base interactions energy: -57.163 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.126 local terms energy: -87.239041 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -12.506 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -115.193888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.193888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.193888 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -39.393 Base-Backbone interact. energy: -0.309 local terms energy: -67.389707 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: 0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -106.595685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.595685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.595685 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -36.122 Base-Backbone interact. energy: 1.511 local terms energy: -71.855856 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.209 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -382.638221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.638221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.638221 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.578 local terms energy: -120.684249 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -388.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.580145 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.620 local terms energy: -122.685067 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -349.597327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.597327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.597327 (E_RNA) where: Base-Base interactions energy: -236.486 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.184 local terms energy: -112.927866 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -317.105575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.105575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.105575 (E_RNA) where: Base-Base interactions energy: -212.717 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.039 local terms energy: -104.349599 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -237.769508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.769508 (E_RNA) where: Base-Base interactions energy: -147.147 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.057 local terms energy: -90.565385 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -210.959529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.959529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.959529 (E_RNA) where: Base-Base interactions energy: -124.058 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.532 local terms energy: -86.369300 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -140.502908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.502908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.502908 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.975 local terms energy: -77.565270 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -5.201 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -122.409572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.409572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.409572 (E_RNA) where: Base-Base interactions energy: -39.906 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.292 local terms energy: -82.211533 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -119.146781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.146781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.146781 (E_RNA) where: Base-Base interactions energy: -56.626 where: short stacking energy: -44.780 Base-Backbone interact. energy: 0.995 local terms energy: -63.515753 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.352 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -107.333383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.333383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.333383 (E_RNA) where: Base-Base interactions energy: -39.591 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.280 local terms energy: -67.462797 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -387.497769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.497769 (E_RNA) where: Base-Base interactions energy: -262.310 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.072 local terms energy: -125.115750 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -356.780403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.780403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780403 (E_RNA) where: Base-Base interactions energy: -240.176 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.213 local terms energy: -116.390947 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -362.763307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.763307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.763307 (E_RNA) where: Base-Base interactions energy: -245.017 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.018 local terms energy: -117.728158 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.756 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -307.330582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.330582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.330582 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.553 local terms energy: -92.745078 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -24.085 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -225.442113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.442113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.442113 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.531 local terms energy: -94.243671 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -19.081 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -219.795007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.795007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.795007 (E_RNA) where: Base-Base interactions energy: -129.885 where: short stacking energy: -61.094 Base-Backbone interact. energy: -0.236 local terms energy: -89.674059 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -122.060512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.060512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.060512 (E_RNA) where: Base-Base interactions energy: -47.103 where: short stacking energy: -42.015 Base-Backbone interact. energy: -0.138 local terms energy: -74.819637 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -124.346304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.346304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.346304 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -33.143 Base-Backbone interact. energy: -0.640 local terms energy: -76.641596 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -114.914209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.914209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.914209 (E_RNA) where: Base-Base interactions energy: -43.922 where: short stacking energy: -28.976 Base-Backbone interact. energy: 1.861 local terms energy: -72.853265 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -121.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.728668 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.182 local terms energy: -78.358282 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -8.030 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -386.676687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.676687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.676687 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.109 local terms energy: -127.614190 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -34.820 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -374.797908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797908 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.705 local terms energy: -116.877954 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -339.858771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.858771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.858771 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.054 local terms energy: -119.201990 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -339.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.399983 (E_RNA) where: Base-Base interactions energy: -230.155 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.003 local terms energy: -109.242613 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.728 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -253.385835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.385835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.385835 (E_RNA) where: Base-Base interactions energy: -152.818 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.799 local terms energy: -99.769469 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -212.083881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.083881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.083881 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -69.217 Base-Backbone interact. energy: 0.461 local terms energy: -83.340997 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -7.447 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -141.983365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.983365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.983365 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -52.247 Base-Backbone interact. energy: -0.503 local terms energy: -78.660034 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -8.018 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -113.679194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.679194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.679194 (E_RNA) where: Base-Base interactions energy: -40.943 where: short stacking energy: -34.855 Base-Backbone interact. energy: -0.027 local terms energy: -72.709113 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -4.873 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: 60 Temperature: 1.300000 Total energy: -166.369963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.369963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.369963 (E_RNA) where: Base-Base interactions energy: -88.339 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.394 local terms energy: -77.636498 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -119.156978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.156978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.156978 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.364 local terms energy: -80.278214 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.438 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -388.450533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.450533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450533 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.420 local terms energy: -124.120472 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -17.137 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -349.482056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.482056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.482056 (E_RNA) where: Base-Base interactions energy: -230.065 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.004 local terms energy: -119.412832 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.284 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -343.838546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.838546 (E_RNA) where: Base-Base interactions energy: -227.544 where: short stacking energy: -89.266 Base-Backbone interact. energy: -1.192 local terms energy: -115.102993 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -334.300394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.300394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.300394 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -91.200 Base-Backbone interact. energy: 0.215 local terms energy: -105.922486 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -248.815810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815810 (E_RNA) where: Base-Base interactions energy: -148.728 where: short stacking energy: -71.148 Base-Backbone interact. energy: -1.219 local terms energy: -98.868542 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -206.431487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.431487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.431487 (E_RNA) where: Base-Base interactions energy: -119.430 where: short stacking energy: -54.602 Base-Backbone interact. energy: -0.427 local terms energy: -86.574436 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -127.357018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.357018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.357018 (E_RNA) where: Base-Base interactions energy: -43.662 where: short stacking energy: -41.358 Base-Backbone interact. energy: -0.261 local terms energy: -83.434635 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -149.012472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.012472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.012472 (E_RNA) where: Base-Base interactions energy: -73.023 where: short stacking energy: -43.894 Base-Backbone interact. energy: -0.268 local terms energy: -75.722130 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -104.829199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.829199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.829199 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.506 local terms energy: -68.727493 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -104.035885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.035885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.035885 (E_RNA) where: Base-Base interactions energy: -34.804 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.406 local terms energy: -68.826832 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -388.872129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.872129 (E_RNA) where: Base-Base interactions energy: -259.572 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.295 local terms energy: -129.005255 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -347.317784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.317784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.317784 (E_RNA) where: Base-Base interactions energy: -236.646 where: short stacking energy: -95.062 Base-Backbone interact. energy: -0.590 local terms energy: -110.081692 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -15.397 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -337.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.678604 (E_RNA) where: Base-Base interactions energy: -221.395 where: short stacking energy: -100.285 Base-Backbone interact. energy: -0.060 local terms energy: -116.223821 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -330.549772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.549772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.549772 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.534 local terms energy: -97.529613 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -271.204360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.204360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.204360 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -76.937 Base-Backbone interact. energy: 0.311 local terms energy: -103.969612 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -19.683 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -217.822060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.822060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.822060 (E_RNA) where: Base-Base interactions energy: -137.893 where: short stacking energy: -51.746 Base-Backbone interact. energy: -1.433 local terms energy: -78.496308 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -175.782399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.782399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.782399 (E_RNA) where: Base-Base interactions energy: -97.941 where: short stacking energy: -49.786 Base-Backbone interact. energy: -1.362 local terms energy: -76.479354 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -7.437 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -127.229777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.229777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.229777 (E_RNA) where: Base-Base interactions energy: -58.208 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.322 local terms energy: -68.699370 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -118.011460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.011460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.011460 (E_RNA) where: Base-Base interactions energy: -41.796 where: short stacking energy: -37.941 Base-Backbone interact. energy: 3.603 local terms energy: -79.817829 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -106.533287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.533287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.533287 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -37.139 Base-Backbone interact. energy: -0.250 local terms energy: -65.488925 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -391.106407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.106407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.106407 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.049 local terms energy: -123.793842 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -366.148680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.148680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.148680 (E_RNA) where: Base-Base interactions energy: -245.163 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.004 local terms energy: -120.981721 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -36.281 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: 63 Temperature: 1.000000 Total energy: -348.030260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.030260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.030260 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.309 local terms energy: -111.390060 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -29.114 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -338.380850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.380850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.380850 (E_RNA) where: Base-Base interactions energy: -219.130 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.210 local terms energy: -119.041480 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -261.483601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.483601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.483601 (E_RNA) where: Base-Base interactions energy: -171.854 where: short stacking energy: -74.547 Base-Backbone interact. energy: -0.509 local terms energy: -89.120159 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -233.918796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.918796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.918796 (E_RNA) where: Base-Base interactions energy: -134.559 where: short stacking energy: -81.868 Base-Backbone interact. energy: 1.047 local terms energy: -100.406395 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -130.288982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.288982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.288982 (E_RNA) where: Base-Base interactions energy: -54.254 where: short stacking energy: -40.938 Base-Backbone interact. energy: 0.360 local terms energy: -76.394175 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.881 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -129.695183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695183 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -44.047 Base-Backbone interact. energy: 0.937 local terms energy: -67.776524 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -111.740418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.740418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.740418 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -28.997 Base-Backbone interact. energy: 0.299 local terms energy: -72.088891 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -111.709545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.709545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.709545 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -39.518 Base-Backbone interact. energy: 0.524 local terms energy: -64.879165 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -383.084650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.084650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.084650 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.009 local terms energy: -121.076881 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.861 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -365.263279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.263279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263279 (E_RNA) where: Base-Base interactions energy: -247.083 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.003 local terms energy: -118.176559 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -332.844162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.844162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.844162 (E_RNA) where: Base-Base interactions energy: -229.889 where: short stacking energy: -89.202 Base-Backbone interact. energy: 2.922 local terms energy: -105.876656 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -23.997 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -363.413842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.413842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413842 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -107.896 Base-Backbone interact. energy: -0.385 local terms energy: -117.259009 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -263.505908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.505908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.505908 (E_RNA) where: Base-Base interactions energy: -175.631 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.233 local terms energy: -87.641153 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -15.942 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -223.016990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.016990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.016990 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.114 local terms energy: -95.714289 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -16.934 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -143.506522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.506522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.506522 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -54.884 Base-Backbone interact. energy: 0.673 local terms energy: -74.294649 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -121.265294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.265294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.265294 (E_RNA) where: Base-Base interactions energy: -38.533 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.103 local terms energy: -82.629486 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -6.530 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -120.088395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.088395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.088395 (E_RNA) where: Base-Base interactions energy: -56.744 where: short stacking energy: -34.066 Base-Backbone interact. energy: -1.127 local terms energy: -62.217520 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -9.079 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: 64 Temperature: 1.350000 Total energy: -111.925044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.925044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.925044 (E_RNA) where: Base-Base interactions energy: -51.829 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.371 local terms energy: -59.725392 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -395.679516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.679516 (E_RNA) where: Base-Base interactions energy: -270.867 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.007 local terms energy: -124.805770 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -35.527 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -354.838835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.838835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.838835 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -100.753 Base-Backbone interact. energy: -0.001 local terms energy: -110.970614 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -342.072732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.072732 (E_RNA) where: Base-Base interactions energy: -222.681 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.028 local terms energy: -119.363765 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -356.599999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599999 (E_RNA) where: Base-Base interactions energy: -234.870 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.198 local terms energy: -121.532219 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -204.500321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.500321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.500321 (E_RNA) where: Base-Base interactions energy: -118.366 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.680 local terms energy: -85.454146 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -219.845574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.845574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.845574 (E_RNA) where: Base-Base interactions energy: -121.791 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.405 local terms energy: -97.649229 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -137.399301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.399301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.399301 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -44.507 Base-Backbone interact. energy: -3.199 local terms energy: -76.582860 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -123.384027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.384027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.384027 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.426 local terms energy: -70.221705 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -147.010775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.010775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.010775 (E_RNA) where: Base-Base interactions energy: -72.597 where: short stacking energy: -46.283 Base-Backbone interact. energy: -0.851 local terms energy: -73.562896 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -115.643228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.643228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.643228 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.356 local terms energy: -67.759555 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -392.848714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.848714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.848714 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.045 local terms energy: -132.393507 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -363.331529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.331529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.331529 (E_RNA) where: Base-Base interactions energy: -256.439 where: short stacking energy: -108.665 Base-Backbone interact. energy: -0.153 local terms energy: -106.739115 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -8.208 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: 66 Temperature: 1.000000 Total energy: -381.120474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.120474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.120474 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.004 local terms energy: -115.473998 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.239 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -330.382039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.382039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.382039 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.278 local terms energy: -100.089767 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -25.756 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -239.640929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.640929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.640929 (E_RNA) where: Base-Base interactions energy: -136.503 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.113 local terms energy: -103.025190 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -22.527 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -234.908803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.908803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.908803 (E_RNA) where: Base-Base interactions energy: -138.332 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.198 local terms energy: -96.379075 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -130.511018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511018 (E_RNA) where: Base-Base interactions energy: -53.572 where: short stacking energy: -53.572 Base-Backbone interact. energy: 0.265 local terms energy: -77.204080 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -114.574406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.574406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.574406 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.159 local terms energy: -63.647418 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -105.581340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.581340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.581340 (E_RNA) where: Base-Base interactions energy: -35.546 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.928 local terms energy: -69.107457 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: 1.917 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -107.467406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.467406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.467406 (E_RNA) where: Base-Base interactions energy: -33.766 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.527 local terms energy: -73.174303 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -390.457448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.457448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457448 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -125.948 Base-Backbone interact. energy: -0.001 local terms energy: -117.179288 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -17.991 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -352.206569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.206569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.206569 (E_RNA) where: Base-Base interactions energy: -240.684 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.020 local terms energy: -111.502546 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -374.584115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.584115 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.004 local terms energy: -119.211866 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -357.879272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.879272 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.200 local terms energy: -110.042164 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -228.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195334 (E_RNA) where: Base-Base interactions energy: -131.196 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.116 local terms energy: -96.883160 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -232.422249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.422249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.422249 (E_RNA) where: Base-Base interactions energy: -142.829 where: short stacking energy: -74.310 Base-Backbone interact. energy: -0.008 local terms energy: -89.585353 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -122.380274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.380274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.380274 (E_RNA) where: Base-Base interactions energy: -46.111 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.730 local terms energy: -75.538961 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -6.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -128.980388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.980388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.980388 (E_RNA) where: Base-Base interactions energy: -58.952 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.464 local terms energy: -69.564641 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -143.047057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.047057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.047057 (E_RNA) where: Base-Base interactions energy: -61.078 where: short stacking energy: -56.833 Base-Backbone interact. energy: -0.219 local terms energy: -81.750201 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -110.676409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.676409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.676409 (E_RNA) where: Base-Base interactions energy: -38.436 where: short stacking energy: -36.275 Base-Backbone interact. energy: -0.638 local terms energy: -71.601926 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: 0.907 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: 68 Temperature: 0.900000 Total energy: -396.773547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.773547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.773547 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -122.024 Base-Backbone interact. energy: -0.044 local terms energy: -130.226036 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -40.529 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -359.884515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.884515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.884515 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.390 local terms energy: -115.476358 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -377.132428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.132428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.132428 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.043 local terms energy: -121.173917 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.734 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -337.140474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.140474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.140474 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.375 local terms energy: -115.704443 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -229.799773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.799773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.799773 (E_RNA) where: Base-Base interactions energy: -145.347 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.199 local terms energy: -84.254543 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -16.192 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -219.556978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.556978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.556978 (E_RNA) where: Base-Base interactions energy: -125.391 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.473 local terms energy: -93.692517 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -17.173 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: 68 Temperature: 1.200000 Total energy: -123.798691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.798691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.798691 (E_RNA) where: Base-Base interactions energy: -53.176 where: short stacking energy: -31.677 Base-Backbone interact. energy: 0.145 local terms energy: -70.767888 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: 5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -188.384380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.384380 (E_RNA) where: Base-Base interactions energy: -108.566 where: short stacking energy: -48.552 Base-Backbone interact. energy: -0.368 local terms energy: -79.450222 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -136.994102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.994102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.994102 (E_RNA) where: Base-Base interactions energy: -57.287 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.374 local terms energy: -79.332489 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -114.919020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.919020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.919020 (E_RNA) where: Base-Base interactions energy: -51.738 where: short stacking energy: -46.088 Base-Backbone interact. energy: 0.482 local terms energy: -63.663075 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -12.370 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -389.682116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682116 (E_RNA) where: Base-Base interactions energy: -260.663 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.762 local terms energy: -128.256897 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -388.319208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319208 (E_RNA) where: Base-Base interactions energy: -262.303 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.065 local terms energy: -125.951484 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.414 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -346.216131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.216131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.216131 (E_RNA) where: Base-Base interactions energy: -236.163 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.078 local terms energy: -109.975825 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -6.789 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: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -345.105607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.105607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.105607 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.114 local terms energy: -110.639598 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -29.818 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -227.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.875989 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -75.469 Base-Backbone interact. energy: 0.027 local terms energy: -95.703949 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -200.054147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.054147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.054147 (E_RNA) where: Base-Base interactions energy: -108.599 where: short stacking energy: -58.505 Base-Backbone interact. energy: -0.015 local terms energy: -91.440504 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -142.750135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.750135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.750135 (E_RNA) where: Base-Base interactions energy: -51.795 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.973 local terms energy: -89.981455 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -218.722325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.722325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.722325 (E_RNA) where: Base-Base interactions energy: -137.797 where: short stacking energy: -55.697 Base-Backbone interact. energy: -0.942 local terms energy: -79.983578 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -13.218 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -120.549015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.549015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.549015 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -51.732 Base-Backbone interact. energy: 1.058 local terms energy: -69.874658 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -6.621 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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -106.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.560500 (E_RNA) where: Base-Base interactions energy: -42.443 where: short stacking energy: -37.327 Base-Backbone interact. energy: -0.252 local terms energy: -63.866039 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: 0.774 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -385.437399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437399 (E_RNA) where: Base-Base interactions energy: -259.287 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.007 local terms energy: -126.143424 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -385.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074618 (E_RNA) where: Base-Base interactions energy: -260.048 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.004 local terms energy: -125.022884 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -336.458937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.458937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.458937 (E_RNA) where: Base-Base interactions energy: -237.593 where: short stacking energy: -102.583 Base-Backbone interact. energy: -1.491 local terms energy: -97.375636 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -331.670070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.670070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.670070 (E_RNA) where: Base-Base interactions energy: -224.330 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.282 local terms energy: -107.058026 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -30.698 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -244.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.447811 (E_RNA) where: Base-Base interactions energy: -136.992 where: short stacking energy: -89.410 Base-Backbone interact. energy: -0.227 local terms energy: -107.228499 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -195.773792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773792 (E_RNA) where: Base-Base interactions energy: -112.872 where: short stacking energy: -64.822 Base-Backbone interact. energy: -0.265 local terms energy: -82.637078 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -202.226360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.226360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.226360 (E_RNA) where: Base-Base interactions energy: -115.414 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.826 local terms energy: -85.986310 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -130.122904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.122904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.122904 (E_RNA) where: Base-Base interactions energy: -60.861 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.051 local terms energy: -69.210708 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -106.788043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.788043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.788043 (E_RNA) where: Base-Base interactions energy: -47.660 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.466 local terms energy: -58.661450 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -127.467546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.467546 (E_RNA) where: Base-Base interactions energy: -55.714 where: short stacking energy: -32.116 Base-Backbone interact. energy: 0.511 local terms energy: -72.264406 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -392.684007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.684007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.684007 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.001 local terms energy: -118.811355 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -378.739159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.739159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739159 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.048 local terms energy: -120.734110 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -352.291606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.291606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291606 (E_RNA) where: Base-Base interactions energy: -243.260 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.080 local terms energy: -108.952036 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -345.709857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.709857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.709857 (E_RNA) where: Base-Base interactions energy: -229.164 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.006 local terms energy: -116.540070 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.000 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -230.164431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.164431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.164431 (E_RNA) where: Base-Base interactions energy: -130.451 where: short stacking energy: -79.088 Base-Backbone interact. energy: 0.255 local terms energy: -99.969158 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -201.274220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.274220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.274220 (E_RNA) where: Base-Base interactions energy: -113.748 where: short stacking energy: -68.177 Base-Backbone interact. energy: -0.650 local terms energy: -86.876327 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -15.013 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -137.993610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.993610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.993610 (E_RNA) where: Base-Base interactions energy: -61.818 where: short stacking energy: -50.661 Base-Backbone interact. energy: -0.532 local terms energy: -75.643648 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -140.978563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.978563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.978563 (E_RNA) where: Base-Base interactions energy: -64.505 where: short stacking energy: -48.630 Base-Backbone interact. energy: -1.130 local terms energy: -75.343535 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -117.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.848461 (E_RNA) where: Base-Base interactions energy: -41.372 where: short stacking energy: -40.721 Base-Backbone interact. energy: -0.171 local terms energy: -76.305153 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -106.000779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.000779 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -38.333 Base-Backbone interact. energy: 1.948 local terms energy: -63.026623 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: 2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -394.923600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.923600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.923600 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.312 local terms energy: -126.142739 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -380.402329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.402329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402329 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.354 local terms energy: -125.625609 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -349.064450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.064450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.064450 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -110.147 Base-Backbone interact. energy: -2.225 local terms energy: -120.033332 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.019 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -333.294635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.294635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294635 (E_RNA) where: Base-Base interactions energy: -226.195 where: short stacking energy: -91.785 Base-Backbone interact. energy: 0.461 local terms energy: -107.560481 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -214.120924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.120924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.120924 (E_RNA) where: Base-Base interactions energy: -121.183 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.336 local terms energy: -92.601798 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -9.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -210.314599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.314599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.314599 (E_RNA) where: Base-Base interactions energy: -110.553 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.025 local terms energy: -99.736404 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -134.608917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.608917 (E_RNA) where: Base-Base interactions energy: -53.404 where: short stacking energy: -53.404 Base-Backbone interact. energy: -0.175 local terms energy: -81.030120 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -121.996334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.996334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.996334 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.059 local terms energy: -74.027108 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.157 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -117.462696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.462696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.462696 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -23.342 Base-Backbone interact. energy: -0.700 local terms energy: -80.822933 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -112.414885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.414885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.414885 (E_RNA) where: Base-Base interactions energy: -36.974 where: short stacking energy: -32.161 Base-Backbone interact. energy: 0.145 local terms energy: -75.585248 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -3.609 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -396.572966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.572966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.572966 (E_RNA) where: Base-Base interactions energy: -264.280 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.006 local terms energy: -132.287374 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -376.342527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.342527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.342527 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.244 local terms energy: -121.244102 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -33.927 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -343.132631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.132631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.132631 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.227 local terms energy: -112.804355 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -33.219 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: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -323.535747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535747 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -88.565 Base-Backbone interact. energy: -0.153 local terms energy: -108.845924 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -225.855693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.855693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.855693 (E_RNA) where: Base-Base interactions energy: -135.471 where: short stacking energy: -69.923 Base-Backbone interact. energy: -1.149 local terms energy: -89.236386 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -13.143 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -205.719774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.719774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719774 (E_RNA) where: Base-Base interactions energy: -121.032 where: short stacking energy: -67.671 Base-Backbone interact. energy: 2.556 local terms energy: -87.243405 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -158.092664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.092664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.092664 (E_RNA) where: Base-Base interactions energy: -85.187 where: short stacking energy: -55.006 Base-Backbone interact. energy: 0.104 local terms energy: -73.008791 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -129.803335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.803335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.803335 (E_RNA) where: Base-Base interactions energy: -55.570 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.344 local terms energy: -73.889094 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -112.728890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.728890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.728890 (E_RNA) where: Base-Base interactions energy: -46.143 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.340 local terms energy: -66.245603 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -107.873267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.873267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.873267 (E_RNA) where: Base-Base interactions energy: -39.387 where: short stacking energy: -37.938 Base-Backbone interact. energy: -0.581 local terms energy: -67.905229 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -390.211968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.211968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.211968 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.001 local terms energy: -126.965913 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -385.506623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.506623 (E_RNA) where: Base-Base interactions energy: -256.403 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.104 local terms energy: -129.000000 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -37.299 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -341.843861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.843861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.843861 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.231 local terms energy: -115.305690 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -332.090788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.090788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.090788 (E_RNA) where: Base-Base interactions energy: -217.800 where: short stacking energy: -83.623 Base-Backbone interact. energy: -0.302 local terms energy: -113.987991 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -235.883377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.883377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.883377 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -85.747 Base-Backbone interact. energy: -0.071 local terms energy: -91.142205 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -225.234479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.234479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.234479 (E_RNA) where: Base-Base interactions energy: -129.211 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.575 local terms energy: -95.448464 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -126.639573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.639573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.639573 (E_RNA) where: Base-Base interactions energy: -64.250 where: short stacking energy: -43.942 Base-Backbone interact. energy: -0.689 local terms energy: -61.700092 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -127.293584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.293584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.293584 (E_RNA) where: Base-Base interactions energy: -54.821 where: short stacking energy: -29.659 Base-Backbone interact. energy: -3.220 local terms energy: -69.252106 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -128.510671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.510671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.510671 (E_RNA) where: Base-Base interactions energy: -42.310 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.123 local terms energy: -86.077443 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -106.638448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638448 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.547 local terms energy: -61.895475 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -15.597 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: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -396.738398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.738398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.738398 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -119.362 Base-Backbone interact. energy: -1.664 local terms energy: -126.876548 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -389.183576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.183576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183576 (E_RNA) where: Base-Base interactions energy: -261.338 where: short stacking energy: -119.681 Base-Backbone interact. energy: -0.001 local terms energy: -127.844821 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -349.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.139583 (E_RNA) where: Base-Base interactions energy: -231.653 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.458 local terms energy: -117.028124 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.334 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -345.131688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.131688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.131688 (E_RNA) where: Base-Base interactions energy: -235.699 where: short stacking energy: -94.971 Base-Backbone interact. energy: -0.830 local terms energy: -108.602612 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -235.137544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.137544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.137544 (E_RNA) where: Base-Base interactions energy: -152.376 where: short stacking energy: -64.962 Base-Backbone interact. energy: 2.291 local terms energy: -85.052555 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -220.090186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.090186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.090186 (E_RNA) where: Base-Base interactions energy: -129.349 where: short stacking energy: -72.641 Base-Backbone interact. energy: -0.033 local terms energy: -90.707834 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -16.847 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -132.445523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.445523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.445523 (E_RNA) where: Base-Base interactions energy: -63.505 where: short stacking energy: -40.902 Base-Backbone interact. energy: -1.381 local terms energy: -67.559783 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -115.117073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.117073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.117073 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -39.154 Base-Backbone interact. energy: -1.252 local terms energy: -65.473853 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.419 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -126.583658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.583658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.583658 (E_RNA) where: Base-Base interactions energy: -50.218 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.533 local terms energy: -75.832284 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -102.110169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.110169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.110169 (E_RNA) where: Base-Base interactions energy: -33.813 where: short stacking energy: -24.883 Base-Backbone interact. energy: -0.162 local terms energy: -68.135293 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -396.675654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.675654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675654 (E_RNA) where: Base-Base interactions energy: -267.313 where: short stacking energy: -120.163 Base-Backbone interact. energy: -1.317 local terms energy: -128.045856 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -379.202102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.202102 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.193 local terms energy: -116.723187 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.419 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -353.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458408 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.003 local terms energy: -119.834515 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -339.611636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.611636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.611636 (E_RNA) where: Base-Base interactions energy: -225.947 where: short stacking energy: -85.602 Base-Backbone interact. energy: 1.484 local terms energy: -115.148595 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -217.459925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.459925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.459925 (E_RNA) where: Base-Base interactions energy: -121.616 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.562 local terms energy: -95.282219 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -198.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.832718 (E_RNA) where: Base-Base interactions energy: -109.573 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.312 local terms energy: -88.947115 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -139.176463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.176463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.176463 (E_RNA) where: Base-Base interactions energy: -57.553 where: short stacking energy: -46.987 Base-Backbone interact. energy: 0.555 local terms energy: -82.178725 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -141.244887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.244887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.244887 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -47.367 Base-Backbone interact. energy: 1.819 local terms energy: -70.072166 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -116.100891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.100891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.100891 (E_RNA) where: Base-Base interactions energy: -48.449 where: short stacking energy: -44.425 Base-Backbone interact. energy: 0.390 local terms energy: -68.041265 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -14.211 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -125.604825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.604825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.604825 (E_RNA) where: Base-Base interactions energy: -53.884 where: short stacking energy: -36.519 Base-Backbone interact. energy: -1.028 local terms energy: -70.693399 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -390.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.082844 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -123.288 Base-Backbone interact. energy: -0.167 local terms energy: -124.973399 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -390.954250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.954250 (E_RNA) where: Base-Base interactions energy: -261.869 where: short stacking energy: -114.681 Base-Backbone interact. energy: -1.675 local terms energy: -127.410120 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -356.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.559512 (E_RNA) where: Base-Base interactions energy: -239.226 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.317 local terms energy: -117.016316 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -13.479 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: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -344.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.400486 (E_RNA) where: Base-Base interactions energy: -236.517 where: short stacking energy: -98.274 Base-Backbone interact. energy: -0.288 local terms energy: -107.595205 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -19.179 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -225.470894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.470894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.470894 (E_RNA) where: Base-Base interactions energy: -126.777 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.630 local terms energy: -98.064531 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -194.632791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.632791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.632791 (E_RNA) where: Base-Base interactions energy: -108.496 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.758 local terms energy: -85.378707 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -130.811410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.811410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.811410 (E_RNA) where: Base-Base interactions energy: -53.915 where: short stacking energy: -53.915 Base-Backbone interact. energy: -0.519 local terms energy: -76.378052 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -17.208 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -181.703258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.703258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.703258 (E_RNA) where: Base-Base interactions energy: -101.296 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.128 local terms energy: -80.279380 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -116.174193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.174193 (E_RNA) where: Base-Base interactions energy: -49.270 where: short stacking energy: -41.112 Base-Backbone interact. energy: 0.852 local terms energy: -67.756551 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: 0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -103.548590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.548590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.548590 (E_RNA) where: Base-Base interactions energy: -32.482 where: short stacking energy: -32.082 Base-Backbone interact. energy: -0.389 local terms energy: -70.676826 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -6.000 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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -392.601281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601281 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.481 local terms energy: -130.488021 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -387.520295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.520295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.520295 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.247 local terms energy: -126.980523 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -339.360523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.360523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.360523 (E_RNA) where: Base-Base interactions energy: -218.516 where: short stacking energy: -91.908 Base-Backbone interact. energy: -0.176 local terms energy: -120.668425 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -345.075730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.075730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.075730 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.252 local terms energy: -124.157373 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -233.394722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.394722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.394722 (E_RNA) where: Base-Base interactions energy: -140.420 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.755 local terms energy: -92.219123 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -213.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.695061 (E_RNA) where: Base-Base interactions energy: -113.341 where: short stacking energy: -68.378 Base-Backbone interact. energy: -0.267 local terms energy: -100.087003 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -240.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964330 (E_RNA) where: Base-Base interactions energy: -146.272 where: short stacking energy: -62.470 Base-Backbone interact. energy: 1.774 local terms energy: -96.466084 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -16.250 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -116.431755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.431755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.431755 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.190 local terms energy: -62.686738 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: 2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -120.377678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.377678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.377678 (E_RNA) where: Base-Base interactions energy: -43.978 where: short stacking energy: -41.684 Base-Backbone interact. energy: -0.500 local terms energy: -75.899444 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -118.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.285288 (E_RNA) where: Base-Base interactions energy: -55.375 where: short stacking energy: -46.968 Base-Backbone interact. energy: 0.124 local terms energy: -63.034033 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -388.766662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.766662 (E_RNA) where: Base-Base interactions energy: -265.238 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.237 local terms energy: -123.291417 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -383.960763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.960763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.960763 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.167 local terms energy: -129.957648 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -355.333640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.333640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.333640 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.078 local terms energy: -115.959800 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -343.273249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.273249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.273249 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.593 local terms energy: -111.545737 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -231.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.277355 (E_RNA) where: Base-Base interactions energy: -142.488 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.534 local terms energy: -88.255544 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -13.872 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: 79 Temperature: 1.150000 Total energy: -248.683282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.683282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.683282 (E_RNA) where: Base-Base interactions energy: -153.406 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.893 local terms energy: -94.384276 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -200.584813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.584813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.584813 (E_RNA) where: Base-Base interactions energy: -116.104 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.273 local terms energy: -84.207332 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -126.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311049 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -51.099 Base-Backbone interact. energy: -0.009 local terms energy: -74.778112 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -115.988046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.988046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.988046 (E_RNA) where: Base-Base interactions energy: -41.436 where: short stacking energy: -36.775 Base-Backbone interact. energy: -0.285 local terms energy: -74.266331 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -10.637 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -107.951592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.951592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.951592 (E_RNA) where: Base-Base interactions energy: -29.468 where: short stacking energy: -25.211 Base-Backbone interact. energy: -0.168 local terms energy: -78.315473 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -388.004002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.004002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.004002 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.005 local terms energy: -126.897926 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -382.003992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003992 (E_RNA) where: Base-Base interactions energy: -257.980 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.415 local terms energy: -123.608181 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -365.888684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.888684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.888684 (E_RNA) where: Base-Base interactions energy: -252.556 where: short stacking energy: -95.281 Base-Backbone interact. energy: -0.217 local terms energy: -113.115584 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -335.534149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.534149 (E_RNA) where: Base-Base interactions energy: -230.623 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.266 local terms energy: -104.645576 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -30.157 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: 80 Temperature: 1.100000 Total energy: -212.278011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.278011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.278011 (E_RNA) where: Base-Base interactions energy: -119.749 where: short stacking energy: -61.952 Base-Backbone interact. energy: -0.049 local terms energy: -92.480545 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -211.702837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.702837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702837 (E_RNA) where: Base-Base interactions energy: -119.354 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.147 local terms energy: -92.202340 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -16.951 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -198.984281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.984281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.984281 (E_RNA) where: Base-Base interactions energy: -112.194 where: short stacking energy: -67.794 Base-Backbone interact. energy: -0.095 local terms energy: -86.695467 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -123.294967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.294967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294967 (E_RNA) where: Base-Base interactions energy: -45.635 where: short stacking energy: -45.635 Base-Backbone interact. energy: -0.024 local terms energy: -77.635937 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -116.608124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.608124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.608124 (E_RNA) where: Base-Base interactions energy: -50.460 where: short stacking energy: -32.328 Base-Backbone interact. energy: -0.847 local terms energy: -65.301151 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -12.093 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: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -126.012782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.012782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.012782 (E_RNA) where: Base-Base interactions energy: -55.647 where: short stacking energy: -27.299 Base-Backbone interact. energy: 0.467 local terms energy: -70.832314 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -387.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.894666 (E_RNA) where: Base-Base interactions energy: -261.994 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.094 local terms energy: -125.806663 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -389.471910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.471910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.471910 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.520 local terms energy: -128.350051 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -351.366623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.366623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.366623 (E_RNA) where: Base-Base interactions energy: -233.520 where: short stacking energy: -104.707 Base-Backbone interact. energy: 0.499 local terms energy: -118.345540 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -330.012201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.012201 (E_RNA) where: Base-Base interactions energy: -219.013 where: short stacking energy: -90.803 Base-Backbone interact. energy: -0.174 local terms energy: -110.824677 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -234.895902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.895902 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -74.992 Base-Backbone interact. energy: -0.133 local terms energy: -95.167329 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -202.768877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.768877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.768877 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -77.881 Base-Backbone interact. energy: 0.575 local terms energy: -81.987343 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -19.498 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -198.942528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.942528 (E_RNA) where: Base-Base interactions energy: -113.557 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.098 local terms energy: -85.287764 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.255 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -127.312334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.312334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.312334 (E_RNA) where: Base-Base interactions energy: -53.420 where: short stacking energy: -53.420 Base-Backbone interact. energy: -0.185 local terms energy: -73.707393 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -127.812794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.812794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.812794 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -43.248 Base-Backbone interact. energy: -0.201 local terms energy: -84.364332 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -119.536218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.536218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.536218 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -43.644 Base-Backbone interact. energy: -0.653 local terms energy: -74.141905 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -392.520476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.520476 (E_RNA) where: Base-Base interactions energy: -274.371 where: short stacking energy: -114.085 Base-Backbone interact. energy: 0.163 local terms energy: -118.313012 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -388.485382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.485382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.485382 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.277 local terms energy: -126.235719 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -354.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.725140 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.224 local terms energy: -118.926449 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -30.510 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -316.245626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.245626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.245626 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.382 local terms energy: -99.696640 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -276.570938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.570938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570938 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -89.525 Base-Backbone interact. energy: -0.705 local terms energy: -107.697871 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -24.379 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -249.697328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.697328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.697328 (E_RNA) where: Base-Base interactions energy: -158.267 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.261 local terms energy: -91.169303 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -216.615585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.615585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.615585 (E_RNA) where: Base-Base interactions energy: -124.722 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.752 local terms energy: -91.141688 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -122.246506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.246506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.246506 (E_RNA) where: Base-Base interactions energy: -53.594 where: short stacking energy: -38.915 Base-Backbone interact. energy: -1.355 local terms energy: -67.298343 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -13.336 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: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -115.754437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.754437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.754437 (E_RNA) where: Base-Base interactions energy: -42.938 where: short stacking energy: -32.501 Base-Backbone interact. energy: -0.253 local terms energy: -72.562861 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -103.264352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.264352 (E_RNA) where: Base-Base interactions energy: -31.138 where: short stacking energy: -26.958 Base-Backbone interact. energy: 1.237 local terms energy: -73.363387 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -397.267755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.267755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.267755 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.006 local terms energy: -128.936709 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.445 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: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -378.646590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.646590 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.069 local terms energy: -122.975309 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -349.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.123190 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.007 local terms energy: -112.720660 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -331.470983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.470983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.470983 (E_RNA) where: Base-Base interactions energy: -223.153 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.590 local terms energy: -107.727941 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -281.528036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.528036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.528036 (E_RNA) where: Base-Base interactions energy: -183.088 where: short stacking energy: -78.715 Base-Backbone interact. energy: 0.007 local terms energy: -98.447023 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -251.072299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.072299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.072299 (E_RNA) where: Base-Base interactions energy: -165.397 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.262 local terms energy: -85.412763 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -218.581027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581027 (E_RNA) where: Base-Base interactions energy: -125.075 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.055 local terms energy: -93.450940 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -134.913090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.913090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.913090 (E_RNA) where: Base-Base interactions energy: -50.939 where: short stacking energy: -47.947 Base-Backbone interact. energy: 0.180 local terms energy: -84.154769 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -116.633319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.633319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.633319 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -36.055 Base-Backbone interact. energy: -1.391 local terms energy: -76.304505 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -9.713 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -131.744072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.744072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.744072 (E_RNA) where: Base-Base interactions energy: -61.410 where: short stacking energy: -47.225 Base-Backbone interact. energy: 0.503 local terms energy: -70.837000 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -9.467 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -388.286748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.286748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.286748 (E_RNA) where: Base-Base interactions energy: -261.365 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.148 local terms energy: -126.773291 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -392.222365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.222365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.222365 (E_RNA) where: Base-Base interactions energy: -264.484 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.989 local terms energy: -126.749231 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -350.296780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.296780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.296780 (E_RNA) where: Base-Base interactions energy: -237.009 where: short stacking energy: -96.179 Base-Backbone interact. energy: -0.187 local terms energy: -113.100595 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -15.505 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: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -325.868545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.868545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.868545 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.924 local terms energy: -102.908064 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -23.895 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: 84 Temperature: 1.100000 Total energy: -267.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.995386 (E_RNA) where: Base-Base interactions energy: -172.179 where: short stacking energy: -74.590 Base-Backbone interact. energy: -0.216 local terms energy: -95.600233 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -16.190 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -298.610005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.610005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.610005 (E_RNA) where: Base-Base interactions energy: -197.433 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.199 local terms energy: -100.978446 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -196.202716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.202716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.202716 (E_RNA) where: Base-Base interactions energy: -113.050 where: short stacking energy: -50.701 Base-Backbone interact. energy: -0.249 local terms energy: -82.903604 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -139.812005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.812005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.812005 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.245 local terms energy: -72.238972 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -99.648950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.648950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.648950 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.474 local terms energy: -54.784017 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -105.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.251496 (E_RNA) where: Base-Base interactions energy: -33.620 where: short stacking energy: -31.350 Base-Backbone interact. energy: -0.310 local terms energy: -71.321764 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -392.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.138454 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -120.610 Base-Backbone interact. energy: -0.007 local terms energy: -127.806014 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -393.148450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.148450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148450 (E_RNA) where: Base-Base interactions energy: -264.853 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.913 local terms energy: -127.382103 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -356.986238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.986238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.986238 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.045 local terms energy: -112.530693 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -338.847282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.847282 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.360 local terms energy: -112.974341 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -29.430 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -314.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.536686 (E_RNA) where: Base-Base interactions energy: -219.492 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.171 local terms energy: -94.874259 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -305.816476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.816476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.816476 (E_RNA) where: Base-Base interactions energy: -208.211 where: short stacking energy: -85.196 Base-Backbone interact. energy: -0.427 local terms energy: -97.178786 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -21.391 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -202.657097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.657097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.657097 (E_RNA) where: Base-Base interactions energy: -114.727 where: short stacking energy: -50.004 Base-Backbone interact. energy: 0.211 local terms energy: -88.140786 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -9.415 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: 85 Temperature: 1.250000 Total energy: -140.663051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.663051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.663051 (E_RNA) where: Base-Base interactions energy: -73.842 where: short stacking energy: -32.616 Base-Backbone interact. energy: -1.042 local terms energy: -65.779626 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -131.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.565498 (E_RNA) where: Base-Base interactions energy: -53.080 where: short stacking energy: -47.893 Base-Backbone interact. energy: 1.852 local terms energy: -80.337425 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -108.594626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.594626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.594626 (E_RNA) where: Base-Base interactions energy: -36.411 where: short stacking energy: -34.042 Base-Backbone interact. energy: 1.479 local terms energy: -73.662647 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -397.281533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.281533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.281533 (E_RNA) where: Base-Base interactions energy: -270.726 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.481 local terms energy: -126.074454 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -382.955942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.955942 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.034 local terms energy: -131.053261 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -356.957666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.957666 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -102.013 Base-Backbone interact. energy: -0.228 local terms energy: -115.888806 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -28.261 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -325.053716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.053716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053716 (E_RNA) where: Base-Base interactions energy: -223.804 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.558 local terms energy: -100.692442 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -332.889202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.889202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.889202 (E_RNA) where: Base-Base interactions energy: -217.843 where: short stacking energy: -101.294 Base-Backbone interact. energy: -0.217 local terms energy: -114.829154 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.161 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -351.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.318662 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -110.142 Base-Backbone interact. energy: -0.043 local terms energy: -106.129018 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -34.598 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -203.644531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.644531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.644531 (E_RNA) where: Base-Base interactions energy: -112.690 where: short stacking energy: -65.527 Base-Backbone interact. energy: 0.154 local terms energy: -91.108993 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -15.365 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: 86 Temperature: 1.250000 Total energy: -134.332490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.332490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.332490 (E_RNA) where: Base-Base interactions energy: -73.511 where: short stacking energy: -44.423 Base-Backbone interact. energy: 0.353 local terms energy: -61.174774 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.144 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -113.096110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.096110 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -36.295 Base-Backbone interact. energy: -0.676 local terms energy: -70.484581 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -0.478 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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -113.528523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.528523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.528523 (E_RNA) where: Base-Base interactions energy: -30.675 where: short stacking energy: -21.302 Base-Backbone interact. energy: -0.167 local terms energy: -82.686968 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -390.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.745653 (E_RNA) where: Base-Base interactions energy: -273.631 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.291 local terms energy: -116.823180 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -360.083610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.083610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.083610 (E_RNA) where: Base-Base interactions energy: -242.948 where: short stacking energy: -104.430 Base-Backbone interact. energy: 1.032 local terms energy: -118.168009 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -380.557893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.557893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.557893 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -119.826 Base-Backbone interact. energy: -0.032 local terms energy: -123.586695 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -340.486378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.486378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486378 (E_RNA) where: Base-Base interactions energy: -235.422 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.210 local terms energy: -104.854365 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -322.964529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.964529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.964529 (E_RNA) where: Base-Base interactions energy: -215.457 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.264 local terms energy: -107.243011 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -31.904 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -339.421589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.421589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.421589 (E_RNA) where: Base-Base interactions energy: -235.168 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.128 local terms energy: -104.125626 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -202.810966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.810966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.810966 (E_RNA) where: Base-Base interactions energy: -114.590 where: short stacking energy: -53.160 Base-Backbone interact. energy: -0.808 local terms energy: -87.412536 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -133.712441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.712441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.712441 (E_RNA) where: Base-Base interactions energy: -58.545 where: short stacking energy: -43.759 Base-Backbone interact. energy: -0.275 local terms energy: -74.892440 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -11.988 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -109.283597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.283597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.283597 (E_RNA) where: Base-Base interactions energy: -46.655 where: short stacking energy: -44.367 Base-Backbone interact. energy: -0.038 local terms energy: -62.590783 where: bonds (distance) C4'-P energy: -8.312 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -10.697 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: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -107.785356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785356 (E_RNA) where: Base-Base interactions energy: -47.022 where: short stacking energy: -30.644 Base-Backbone interact. energy: -0.483 local terms energy: -60.280700 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: 0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -390.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.602007 (E_RNA) where: Base-Base interactions energy: -265.052 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.396 local terms energy: -125.154222 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -349.260852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.260852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.260852 (E_RNA) where: Base-Base interactions energy: -242.356 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.113 local terms energy: -106.791511 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -383.018595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.018595 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.340 local terms energy: -119.486775 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -19.675 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: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -344.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582797 (E_RNA) where: Base-Base interactions energy: -227.041 where: short stacking energy: -106.412 Base-Backbone interact. energy: -0.313 local terms energy: -117.228962 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -367.201731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.201731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201731 (E_RNA) where: Base-Base interactions energy: -259.378 where: short stacking energy: -110.575 Base-Backbone interact. energy: -0.453 local terms energy: -107.370634 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -13.213 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -307.820249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.820249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.820249 (E_RNA) where: Base-Base interactions energy: -201.707 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.002 local terms energy: -106.111085 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -197.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.476662 (E_RNA) where: Base-Base interactions energy: -114.370 where: short stacking energy: -69.674 Base-Backbone interact. energy: -0.372 local terms energy: -82.734805 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -132.212941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.212941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.212941 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -43.364 Base-Backbone interact. energy: -0.424 local terms energy: -76.788882 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -16.852 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -130.156350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156350 (E_RNA) where: Base-Base interactions energy: -51.375 where: short stacking energy: -51.375 Base-Backbone interact. energy: -1.674 local terms energy: -77.106657 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -110.023547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.023547 (E_RNA) where: Base-Base interactions energy: -39.249 where: short stacking energy: -32.776 Base-Backbone interact. energy: 1.514 local terms energy: -72.288444 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -386.883839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.883839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.883839 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -121.439 Base-Backbone interact. energy: -0.008 local terms energy: -119.379721 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -381.649508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.649508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.649508 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.625 local terms energy: -122.324630 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -339.384034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.384034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.384034 (E_RNA) where: Base-Base interactions energy: -236.837 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.085 local terms energy: -102.461311 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.058 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -362.224775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.224775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.224775 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.109 local terms energy: -121.813681 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -356.576726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.576726 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.174 local terms energy: -108.971674 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -295.727092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.727092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.727092 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.025 local terms energy: -95.758674 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -202.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.720130 (E_RNA) where: Base-Base interactions energy: -110.836 where: short stacking energy: -67.632 Base-Backbone interact. energy: -1.923 local terms energy: -89.961102 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -6.021 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -156.349723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.349723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.349723 (E_RNA) where: Base-Base interactions energy: -75.828 where: short stacking energy: -39.127 Base-Backbone interact. energy: 0.308 local terms energy: -80.829484 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -123.337057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.337057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.337057 (E_RNA) where: Base-Base interactions energy: -48.851 where: short stacking energy: -33.526 Base-Backbone interact. energy: 1.364 local terms energy: -75.850475 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -107.321740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.321740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.321740 (E_RNA) where: Base-Base interactions energy: -34.353 where: short stacking energy: -30.042 Base-Backbone interact. energy: -0.382 local terms energy: -72.586495 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -0.334 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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -384.249718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.249718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.249718 (E_RNA) where: Base-Base interactions energy: -257.952 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.103 local terms energy: -126.195210 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -33.861 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -388.511364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.511364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511364 (E_RNA) where: Base-Base interactions energy: -259.798 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.001 local terms energy: -128.712703 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -378.315002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315002 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.346 local terms energy: -119.653131 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -343.726595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.726595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.726595 (E_RNA) where: Base-Base interactions energy: -235.961 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.373 local terms energy: -107.392537 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.492 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -368.493121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.493121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.493121 (E_RNA) where: Base-Base interactions energy: -251.763 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.390 local terms energy: -116.339858 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -298.566069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.566069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.566069 (E_RNA) where: Base-Base interactions energy: -201.029 where: short stacking energy: -86.303 Base-Backbone interact. energy: -0.149 local terms energy: -97.388219 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -200.599200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599200 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -59.912 Base-Backbone interact. energy: -0.204 local terms energy: -87.649551 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -119.532799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532799 (E_RNA) where: Base-Base interactions energy: -44.818 where: short stacking energy: -33.966 Base-Backbone interact. energy: 1.270 local terms energy: -75.984211 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -113.997148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.997148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.997148 (E_RNA) where: Base-Base interactions energy: -43.504 where: short stacking energy: -33.400 Base-Backbone interact. energy: -0.193 local terms energy: -70.300025 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -10.565 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: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.070697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.070697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.070697 (E_RNA) where: Base-Base interactions energy: -45.684 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.032 local terms energy: -73.355085 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -399.096058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.096058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.096058 (E_RNA) where: Base-Base interactions energy: -279.751 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.021 local terms energy: -119.324308 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -16.196 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -383.731012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.731012 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.113 local terms energy: -126.831849 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -20.339 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -376.648416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.648416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648416 (E_RNA) where: Base-Base interactions energy: -252.525 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.088 local terms energy: -124.035161 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -334.951047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951047 (E_RNA) where: Base-Base interactions energy: -221.462 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.321 local terms energy: -113.168263 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -28.580 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -364.297631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.297631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.297631 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.006 local terms energy: -118.045753 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.092 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -299.065540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.065540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.065540 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -96.643 Base-Backbone interact. energy: 0.241 local terms energy: -94.703122 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -203.357950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.357950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.357950 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -65.480 Base-Backbone interact. energy: -0.374 local terms energy: -84.475085 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -116.458914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.458914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.458914 (E_RNA) where: Base-Base interactions energy: -35.224 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.267 local terms energy: -80.968127 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -106.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.779128 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -38.217 Base-Backbone interact. energy: 0.153 local terms energy: -64.925447 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -110.274343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.274343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.274343 (E_RNA) where: Base-Base interactions energy: -45.692 where: short stacking energy: -37.247 Base-Backbone interact. energy: 2.208 local terms energy: -66.789859 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -400.249152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.249152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.249152 (E_RNA) where: Base-Base interactions energy: -283.001 where: short stacking energy: -121.460 Base-Backbone interact. energy: -0.449 local terms energy: -116.799500 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -382.357674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.357674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.357674 (E_RNA) where: Base-Base interactions energy: -264.090 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.505 local terms energy: -117.762803 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.276 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: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -378.047533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.047533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.047533 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -112.158 Base-Backbone interact. energy: -0.226 local terms energy: -120.792908 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -332.605765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.605765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.605765 (E_RNA) where: Base-Base interactions energy: -228.547 where: short stacking energy: -89.332 Base-Backbone interact. energy: 1.772 local terms energy: -105.831333 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -27.963 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -354.728635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.728635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728635 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.031 local terms energy: -114.519843 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -306.688361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.688361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.688361 (E_RNA) where: Base-Base interactions energy: -212.006 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.441 local terms energy: -94.241851 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -201.341217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341217 (E_RNA) where: Base-Base interactions energy: -112.029 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.245 local terms energy: -89.067297 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -116.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.487172 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -48.108 Base-Backbone interact. energy: -0.163 local terms energy: -67.281367 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -4.777 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -146.671767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.671767 (E_RNA) where: Base-Base interactions energy: -73.881 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.133 local terms energy: -72.657407 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -100.146160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.146160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.146160 (E_RNA) where: Base-Base interactions energy: -32.578 where: short stacking energy: -27.942 Base-Backbone interact. energy: -0.300 local terms energy: -67.267504 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: 7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -401.970706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.970706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.970706 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.003 local terms energy: -127.241224 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -379.610053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.610053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610053 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -116.960 Base-Backbone interact. energy: -1.647 local terms energy: -122.081720 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.035 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -394.066342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.066342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.066342 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.286 local terms energy: -126.963444 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -376.397518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.397518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.397518 (E_RNA) where: Base-Base interactions energy: -249.757 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.043 local terms energy: -126.597364 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -334.231555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.231555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.231555 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -102.474 Base-Backbone interact. energy: -0.284 local terms energy: -109.963114 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -298.478259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.478259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.478259 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.166 local terms energy: -105.194448 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -149.896811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.896811 (E_RNA) where: Base-Base interactions energy: -82.819 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.496 local terms energy: -66.581945 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -120.197188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.197188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.197188 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.998 local terms energy: -75.165965 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 1.693 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -112.224785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.224785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.224785 (E_RNA) where: Base-Base interactions energy: -50.109 where: short stacking energy: -34.265 Base-Backbone interact. energy: 0.407 local terms energy: -62.522821 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -99.616750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.616750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.616750 (E_RNA) where: Base-Base interactions energy: -39.160 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.196 local terms energy: -60.260483 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -397.400785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.400785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400785 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.615 local terms energy: -131.497112 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.648 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -386.296782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.296782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.296782 (E_RNA) where: Base-Base interactions energy: -259.948 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.811 local terms energy: -125.537065 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -19.039 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -384.062432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.062432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.062432 (E_RNA) where: Base-Base interactions energy: -259.978 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.233 local terms energy: -123.851696 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -368.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.964165 (E_RNA) where: Base-Base interactions energy: -248.210 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.193 local terms energy: -120.560909 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -329.504152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.504152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.504152 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.178 local terms energy: -100.604067 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -323.228286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.228286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.228286 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.587 local terms energy: -102.322845 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -30.575 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: 94 Temperature: 1.200000 Total energy: -142.432861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.432861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.432861 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -35.314 Base-Backbone interact. energy: 1.780 local terms energy: -82.935958 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -129.864896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.864896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.864896 (E_RNA) where: Base-Base interactions energy: -61.098 where: short stacking energy: -28.495 Base-Backbone interact. energy: -0.843 local terms energy: -67.923828 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -115.997138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.997138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.997138 (E_RNA) where: Base-Base interactions energy: -38.009 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.298 local terms energy: -77.690552 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -112.290440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.290440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.290440 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -41.083 Base-Backbone interact. energy: 0.523 local terms energy: -68.014500 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -395.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.973335 (E_RNA) where: Base-Base interactions energy: -267.343 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.839 local terms energy: -127.791122 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -384.272273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272273 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.070 local terms energy: -120.996837 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.887 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -381.174572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.174572 (E_RNA) where: Base-Base interactions energy: -260.863 where: short stacking energy: -117.372 Base-Backbone interact. energy: -0.041 local terms energy: -120.270424 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -367.771875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.771875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771875 (E_RNA) where: Base-Base interactions energy: -250.407 where: short stacking energy: -114.279 Base-Backbone interact. energy: -0.000 local terms energy: -117.365132 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -327.386482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.386482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.386482 (E_RNA) where: Base-Base interactions energy: -213.265 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.411 local terms energy: -113.710527 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -27.830 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -314.584653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.584653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.584653 (E_RNA) where: Base-Base interactions energy: -211.746 where: short stacking energy: -93.067 Base-Backbone interact. energy: -0.425 local terms energy: -102.412967 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -122.901945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901945 (E_RNA) where: Base-Base interactions energy: -51.564 where: short stacking energy: -25.971 Base-Backbone interact. energy: -0.653 local terms energy: -70.685614 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -122.145962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.145962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.145962 (E_RNA) where: Base-Base interactions energy: -41.641 where: short stacking energy: -36.280 Base-Backbone interact. energy: -0.237 local terms energy: -80.267179 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -6.407 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: 95 Temperature: 1.300000 Total energy: -105.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.505730 (E_RNA) where: Base-Base interactions energy: -49.587 where: short stacking energy: -32.692 Base-Backbone interact. energy: -0.218 local terms energy: -55.700536 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -106.923999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.923999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.923999 (E_RNA) where: Base-Base interactions energy: -32.423 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.276 local terms energy: -74.224428 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -5.049 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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -398.010186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.010186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.010186 (E_RNA) where: Base-Base interactions energy: -270.238 where: short stacking energy: -121.369 Base-Backbone interact. energy: -1.054 local terms energy: -126.718086 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -20.141 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -382.270865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270865 (E_RNA) where: Base-Base interactions energy: -258.016 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.087 local terms energy: -124.167561 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -372.100898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100898 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.794 local terms energy: -124.869051 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -19.102 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -376.474358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474358 (E_RNA) where: Base-Base interactions energy: -251.582 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.054 local terms energy: -124.838818 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.771 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -324.043427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.043427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043427 (E_RNA) where: Base-Base interactions energy: -212.437 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.709 local terms energy: -110.897916 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -318.183458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.183458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.183458 (E_RNA) where: Base-Base interactions energy: -210.375 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.684 local terms energy: -107.124688 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -137.625252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.625252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.625252 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -45.215 Base-Backbone interact. energy: 0.425 local terms energy: -70.664944 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -129.682254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.682254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.682254 (E_RNA) where: Base-Base interactions energy: -64.201 where: short stacking energy: -33.526 Base-Backbone interact. energy: -0.262 local terms energy: -65.218942 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -123.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.507299 (E_RNA) where: Base-Base interactions energy: -49.366 where: short stacking energy: -39.243 Base-Backbone interact. energy: -0.130 local terms energy: -74.011532 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -110.583159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.583159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.583159 (E_RNA) where: Base-Base interactions energy: -37.854 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.027 local terms energy: -72.702709 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -397.761153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761153 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -125.280 Base-Backbone interact. energy: -2.890 local terms energy: -129.100501 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -389.752328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.752328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.752328 (E_RNA) where: Base-Base interactions energy: -267.133 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.005 local terms energy: -122.614692 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -36.430 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -377.066571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.066571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.066571 (E_RNA) where: Base-Base interactions energy: -263.193 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.019 local terms energy: -113.854572 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -380.644362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.644362 (E_RNA) where: Base-Base interactions energy: -259.431 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.735 local terms energy: -120.478691 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -322.981060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.981060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.981060 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.101 local terms energy: -105.160113 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -12.882 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -336.204697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.204697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.204697 (E_RNA) where: Base-Base interactions energy: -220.050 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.347 local terms energy: -115.807623 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.747 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -130.450004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.450004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.450004 (E_RNA) where: Base-Base interactions energy: -49.511 where: short stacking energy: -36.340 Base-Backbone interact. energy: 0.242 local terms energy: -81.181147 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -150.798973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.798973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.798973 (E_RNA) where: Base-Base interactions energy: -74.177 where: short stacking energy: -36.817 Base-Backbone interact. energy: 0.678 local terms energy: -77.299848 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -111.724143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.724143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.724143 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.831 local terms energy: -52.886441 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: 4.255 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: 97 Temperature: 1.350000 Total energy: -103.734525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.734525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.734525 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -34.927 Base-Backbone interact. energy: 0.922 local terms energy: -59.932441 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -395.773161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.773161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.773161 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -122.072 Base-Backbone interact. energy: -1.088 local terms energy: -127.358136 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -385.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.433058 (E_RNA) where: Base-Base interactions energy: -265.755 where: short stacking energy: -120.499 Base-Backbone interact. energy: 0.171 local terms energy: -119.848438 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -374.838068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.838068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.838068 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.779 local terms energy: -129.636133 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -374.803949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.803949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.803949 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.470 local terms energy: -118.235319 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -320.572625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.572625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.572625 (E_RNA) where: Base-Base interactions energy: -217.185 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.037 local terms energy: -103.350168 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -314.873253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.873253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.873253 (E_RNA) where: Base-Base interactions energy: -203.697 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.767 local terms energy: -110.409409 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -134.587243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.587243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.587243 (E_RNA) where: Base-Base interactions energy: -54.235 where: short stacking energy: -51.613 Base-Backbone interact. energy: 0.503 local terms energy: -80.855164 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -122.944969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.944969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.944969 (E_RNA) where: Base-Base interactions energy: -50.846 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.155 local terms energy: -71.943979 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -120.820998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.820998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.820998 (E_RNA) where: Base-Base interactions energy: -44.710 where: short stacking energy: -35.267 Base-Backbone interact. energy: -0.263 local terms energy: -75.847792 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -113.768322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768322 (E_RNA) where: Base-Base interactions energy: -41.324 where: short stacking energy: -27.397 Base-Backbone interact. energy: 1.030 local terms energy: -73.474502 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -395.009711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.009711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009711 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -118.083 Base-Backbone interact. energy: -1.045 local terms energy: -124.289605 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -382.781400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.781400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.781400 (E_RNA) where: Base-Base interactions energy: -260.132 where: short stacking energy: -116.860 Base-Backbone interact. energy: 0.085 local terms energy: -122.734624 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -377.482183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.482183 (E_RNA) where: Base-Base interactions energy: -252.316 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.007 local terms energy: -125.159026 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -363.891231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.891231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.891231 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.017 local terms energy: -105.034798 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -330.595139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.595139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.595139 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -94.196 Base-Backbone interact. energy: -0.800 local terms energy: -109.889091 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -297.209731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209731 (E_RNA) where: Base-Base interactions energy: -194.391 where: short stacking energy: -75.825 Base-Backbone interact. energy: -1.553 local terms energy: -101.265972 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -132.704361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.704361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.704361 (E_RNA) where: Base-Base interactions energy: -52.643 where: short stacking energy: -52.239 Base-Backbone interact. energy: -0.093 local terms energy: -79.968181 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -11.744 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -152.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.599437 (E_RNA) where: Base-Base interactions energy: -87.559 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.625 local terms energy: -64.414887 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -9.841 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -117.106313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.106313 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.102 local terms energy: -68.824512 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -4.950 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: 99 Temperature: 1.350000 Total energy: -112.278917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.278917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.278917 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -34.204 Base-Backbone interact. energy: 0.344 local terms energy: -74.274015 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -389.926712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.926712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.926712 (E_RNA) where: Base-Base interactions energy: -260.181 where: short stacking energy: -111.770 Base-Backbone interact. energy: -1.147 local terms energy: -128.599020 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -393.618007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.618007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.618007 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.020 local terms energy: -130.300115 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -39.091 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: 100 Temperature: 1.000000 Total energy: -381.611517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611517 (E_RNA) where: Base-Base interactions energy: -262.839 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.597 local terms energy: -118.175539 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -371.883103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.883103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.883103 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.588 local terms energy: -120.019070 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -38.685 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -333.946662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.946662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.946662 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.128 local terms energy: -111.122843 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -302.534146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.534146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.534146 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.105 local terms energy: -107.759081 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -22.615 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -132.613843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.613843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.613843 (E_RNA) where: Base-Base interactions energy: -60.642 where: short stacking energy: -60.179 Base-Backbone interact. energy: -0.178 local terms energy: -71.793847 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -116.027491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.027491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.027491 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -31.896 Base-Backbone interact. energy: 0.582 local terms energy: -74.291204 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.799 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -113.832241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.832241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.832241 (E_RNA) where: Base-Base interactions energy: -42.661 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.423 local terms energy: -70.747723 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -106.106234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.106234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.106234 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.205 local terms energy: -64.061208 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -2.661 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -392.049622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.049622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.049622 (E_RNA) where: Base-Base interactions energy: -264.430 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.049 local terms energy: -127.570631 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -378.263524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.263524 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -113.806 Base-Backbone interact. energy: -0.284 local terms energy: -120.945271 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -378.170099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.170099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.170099 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -113.306 Base-Backbone interact. energy: -1.219 local terms energy: -120.174644 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -34.926 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -378.323228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.323228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.323228 (E_RNA) where: Base-Base interactions energy: -263.475 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.898 local terms energy: -113.949361 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.663 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -348.645013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.645013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.645013 (E_RNA) where: Base-Base interactions energy: -240.163 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.008 local terms energy: -108.474516 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -27.472 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -307.517583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.517583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.517583 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -86.073 Base-Backbone interact. energy: 1.487 local terms energy: -105.817204 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -130.404279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.404279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.404279 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.117 local terms energy: -75.819657 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -10.146 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -153.212130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.212130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.212130 (E_RNA) where: Base-Base interactions energy: -73.434 where: short stacking energy: -48.501 Base-Backbone interact. energy: -0.222 local terms energy: -79.556159 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -110.126789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.126789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.126789 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -42.708 Base-Backbone interact. energy: 1.787 local terms energy: -69.205692 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -113.212110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.212110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.212110 (E_RNA) where: Base-Base interactions energy: -42.680 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.438 local terms energy: -70.094299 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -388.158211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158211 (E_RNA) where: Base-Base interactions energy: -266.594 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.878 local terms energy: -120.686033 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -385.099033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.099033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.099033 (E_RNA) where: Base-Base interactions energy: -259.510 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.011 local terms energy: -125.577971 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -378.672639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.672639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.672639 (E_RNA) where: Base-Base interactions energy: -255.647 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.098 local terms energy: -122.927944 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.131 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -386.458243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.458243 (E_RNA) where: Base-Base interactions energy: -261.490 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.043 local terms energy: -124.925059 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -336.596802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.596802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.596802 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.053 local terms energy: -108.783810 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -306.943851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.943851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.943851 (E_RNA) where: Base-Base interactions energy: -203.899 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.809 local terms energy: -102.236342 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -23.783 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -129.898281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.898281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.898281 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -37.997 Base-Backbone interact. energy: 0.210 local terms energy: -76.185844 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -8.608 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -135.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.289740 (E_RNA) where: Base-Base interactions energy: -56.731 where: short stacking energy: -32.584 Base-Backbone interact. energy: 1.196 local terms energy: -79.754604 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -121.297649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.297649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.297649 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -25.509 Base-Backbone interact. energy: -0.767 local terms energy: -71.727885 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -107.229397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.229397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.229397 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.168 local terms energy: -68.595154 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -391.057583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.057583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.057583 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.208 local terms energy: -129.104494 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -390.872012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.872012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872012 (E_RNA) where: Base-Base interactions energy: -263.582 where: short stacking energy: -117.547 Base-Backbone interact. energy: -0.174 local terms energy: -127.115809 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -375.558579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.558579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.558579 (E_RNA) where: Base-Base interactions energy: -254.871 where: short stacking energy: -114.746 Base-Backbone interact. energy: 2.532 local terms energy: -123.219920 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -33.744 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: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -377.062372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.062372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.062372 (E_RNA) where: Base-Base interactions energy: -257.007 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.004 local terms energy: -120.051102 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.077 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: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -328.775523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.775523 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.780 local terms energy: -108.152308 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -18.497 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -292.553980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.553980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.553980 (E_RNA) where: Base-Base interactions energy: -194.760 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.390 local terms energy: -97.403736 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -121.799157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.799157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.799157 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -37.915 Base-Backbone interact. energy: -0.507 local terms energy: -78.241098 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -1.277 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: 103 Temperature: 1.250000 Total energy: -126.861175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.861175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.861175 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.446 local terms energy: -84.338619 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -122.395718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.395718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.395718 (E_RNA) where: Base-Base interactions energy: -42.804 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.260 local terms energy: -79.331963 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -99.906779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.906779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.906779 (E_RNA) where: Base-Base interactions energy: -30.445 where: short stacking energy: -23.685 Base-Backbone interact. energy: -2.235 local terms energy: -67.226807 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -386.852981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.852981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.852981 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.720 local terms energy: -125.768035 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -19.356 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -386.333468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.333468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.333468 (E_RNA) where: Base-Base interactions energy: -257.743 where: short stacking energy: -114.822 Base-Backbone interact. energy: -0.467 local terms energy: -128.123898 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.986 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -390.405708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.405708 (E_RNA) where: Base-Base interactions energy: -268.052 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.219 local terms energy: -122.135109 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -34.080 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -365.154868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.154868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.154868 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.098 local terms energy: -116.247259 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -311.962488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.962488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.962488 (E_RNA) where: Base-Base interactions energy: -213.845 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.013 local terms energy: -98.105340 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -307.857516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.857516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.857516 (E_RNA) where: Base-Base interactions energy: -209.181 where: short stacking energy: -87.711 Base-Backbone interact. energy: -1.063 local terms energy: -97.613863 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -126.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.005238 (E_RNA) where: Base-Base interactions energy: -47.361 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.891 local terms energy: -77.752827 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.267 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -111.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.269393 (E_RNA) where: Base-Base interactions energy: -42.528 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.400 local terms energy: -68.341473 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -11.394 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -110.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.059413 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.153 local terms energy: -65.006778 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -15.255 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -108.926417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.926417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.926417 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.128 local terms energy: -63.941112 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -391.197622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.197622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197622 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -113.584 Base-Backbone interact. energy: -0.056 local terms energy: -123.357555 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -16.730 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -387.049484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.049484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.049484 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.021 local terms energy: -129.742477 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -376.597590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.597590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.597590 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -115.722 Base-Backbone interact. energy: 0.195 local terms energy: -122.858930 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.236 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -372.912478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.912478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.912478 (E_RNA) where: Base-Base interactions energy: -250.658 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.045 local terms energy: -122.209808 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -309.018363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.018363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.018363 (E_RNA) where: Base-Base interactions energy: -215.485 where: short stacking energy: -86.247 Base-Backbone interact. energy: -0.286 local terms energy: -93.247173 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -319.835100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.835100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.835100 (E_RNA) where: Base-Base interactions energy: -220.121 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.052 local terms energy: -99.662069 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -118.252517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.252517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.252517 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -29.838 Base-Backbone interact. energy: -0.840 local terms energy: -75.256063 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -116.089989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.089989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.089989 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.184 Base-Backbone interact. energy: -0.288 local terms energy: -79.156611 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -1.551 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -122.918025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.918025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.918025 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -37.954 Base-Backbone interact. energy: -0.381 local terms energy: -83.180806 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -118.144450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.144450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.144450 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -42.752 Base-Backbone interact. energy: -1.185 local terms energy: -61.559794 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -11.017 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -392.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236604 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.046 local terms energy: -127.611910 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.726 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -387.034371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034371 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.002 local terms energy: -118.352763 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -381.437532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.437532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.437532 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -118.932 Base-Backbone interact. energy: -1.243 local terms energy: -121.009576 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -373.162983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.162983 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.740 local terms energy: -116.731136 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.839 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -321.272373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.272373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.272373 (E_RNA) where: Base-Base interactions energy: -213.503 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.571 local terms energy: -107.197447 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -294.548584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.548584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.548584 (E_RNA) where: Base-Base interactions energy: -196.110 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.251 local terms energy: -98.187788 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -21.751 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: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -127.202580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.202580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.202580 (E_RNA) where: Base-Base interactions energy: -44.891 where: short stacking energy: -27.438 Base-Backbone interact. energy: -1.852 local terms energy: -80.460151 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: 3.575 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -126.778130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.778130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.778130 (E_RNA) where: Base-Base interactions energy: -40.640 where: short stacking energy: -39.405 Base-Backbone interact. energy: -0.174 local terms energy: -85.964544 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -118.224792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.224792 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -38.422 Base-Backbone interact. energy: -0.027 local terms energy: -75.192412 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -12.065 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -98.499932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.499932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.499932 (E_RNA) where: Base-Base interactions energy: -25.880 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.101 local terms energy: -72.519041 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -384.622105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.622105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.622105 (E_RNA) where: Base-Base interactions energy: -257.583 where: short stacking energy: -113.409 Base-Backbone interact. energy: -1.032 local terms energy: -126.006434 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.359 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -388.591467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591467 (E_RNA) where: Base-Base interactions energy: -271.527 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.008 local terms energy: -117.055841 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -382.124134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.124134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124134 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -115.840 Base-Backbone interact. energy: 0.645 local terms energy: -121.443769 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -310.992596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.992596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.992596 (E_RNA) where: Base-Base interactions energy: -202.833 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.052 local terms energy: -108.107529 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -23.665 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -358.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.727988 (E_RNA) where: Base-Base interactions energy: -246.134 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.127 local terms energy: -112.467220 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -32.623 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -267.755860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.755860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.755860 (E_RNA) where: Base-Base interactions energy: -184.674 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.655 local terms energy: -82.426935 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -118.910975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.910975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.910975 (E_RNA) where: Base-Base interactions energy: -49.167 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.832 local terms energy: -68.912028 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -10.512 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -121.919345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.919345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.919345 (E_RNA) where: Base-Base interactions energy: -44.965 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.304 local terms energy: -76.650694 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: 3.531 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -146.553457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.553457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.553457 (E_RNA) where: Base-Base interactions energy: -77.440 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.260 local terms energy: -68.852880 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -8.128 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: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -114.612619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.612619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.612619 (E_RNA) where: Base-Base interactions energy: -54.143 where: short stacking energy: -44.162 Base-Backbone interact. energy: -0.384 local terms energy: -60.086141 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -2.857 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -398.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.434744 (E_RNA) where: Base-Base interactions energy: -278.085 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.002 local terms energy: -120.347182 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -379.525104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.525104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.525104 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.007 local terms energy: -124.603263 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -383.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552783 (E_RNA) where: Base-Base interactions energy: -264.041 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.323 local terms energy: -119.188662 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -303.074343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.074343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074343 (E_RNA) where: Base-Base interactions energy: -199.266 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.463 local terms energy: -103.344697 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -21.585 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: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -349.998457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.998457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.998457 (E_RNA) where: Base-Base interactions energy: -236.847 where: short stacking energy: -102.591 Base-Backbone interact. energy: -0.001 local terms energy: -113.150073 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -31.094 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: 108 Temperature: 1.150000 Total energy: -249.171388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.171388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.171388 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.220 local terms energy: -98.207373 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -125.417069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.417069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.417069 (E_RNA) where: Base-Base interactions energy: -58.648 where: short stacking energy: -58.648 Base-Backbone interact. energy: -0.466 local terms energy: -66.302780 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -151.762747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.762747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.762747 (E_RNA) where: Base-Base interactions energy: -74.943 where: short stacking energy: -35.130 Base-Backbone interact. energy: 0.310 local terms energy: -77.129766 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -117.206679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.206679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.206679 (E_RNA) where: Base-Base interactions energy: -47.939 where: short stacking energy: -16.482 Base-Backbone interact. energy: -0.528 local terms energy: -68.739648 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: 8.622 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: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -98.622477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.622477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.622477 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -30.296 Base-Backbone interact. energy: -0.510 local terms energy: -59.936536 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: 5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -406.086694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.086694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.086694 (E_RNA) where: Base-Base interactions energy: -288.144 where: short stacking energy: -128.898 Base-Backbone interact. energy: -0.001 local terms energy: -117.941590 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -34.715 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -387.100796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.100796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.100796 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.196 local terms energy: -120.025386 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.683 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -382.312237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.312237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.312237 (E_RNA) where: Base-Base interactions energy: -255.270 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.848 local terms energy: -126.194072 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.039 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -365.335748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.335748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.335748 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.081 local terms energy: -122.915548 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -322.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469383 (E_RNA) where: Base-Base interactions energy: -211.630 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.953 local terms energy: -109.885991 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -265.883556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.883556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883556 (E_RNA) where: Base-Base interactions energy: -174.654 where: short stacking energy: -73.993 Base-Backbone interact. energy: -0.588 local terms energy: -90.641501 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.879 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -118.685169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685169 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.204 local terms energy: -76.207322 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -128.298696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.298696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.298696 (E_RNA) where: Base-Base interactions energy: -64.627 where: short stacking energy: -42.187 Base-Backbone interact. energy: -0.446 local terms energy: -63.225543 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -111.112320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.112320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.112320 (E_RNA) where: Base-Base interactions energy: -37.890 where: short stacking energy: -37.890 Base-Backbone interact. energy: 0.599 local terms energy: -73.821362 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -124.113968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.113968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.113968 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -42.239 Base-Backbone interact. energy: 0.901 local terms energy: -81.312890 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -393.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.997434 (E_RNA) where: Base-Base interactions energy: -273.893 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.188 local terms energy: -119.915890 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.011 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -392.044241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.044241 (E_RNA) where: Base-Base interactions energy: -272.544 where: short stacking energy: -117.326 Base-Backbone interact. energy: 0.250 local terms energy: -119.750164 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -34.605 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -374.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.011654 (E_RNA) where: Base-Base interactions energy: -256.625 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.157 local terms energy: -117.230217 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -372.696599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.696599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.696599 (E_RNA) where: Base-Base interactions energy: -249.964 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.212 local terms energy: -122.520048 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -34.017 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -323.178171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.178171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.178171 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.814 local terms energy: -107.259944 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -250.983453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.983453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.983453 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -67.907 Base-Backbone interact. energy: -1.034 local terms energy: -85.421813 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -135.389153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.389153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.389153 (E_RNA) where: Base-Base interactions energy: -55.771 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.958 local terms energy: -78.660021 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -127.821249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.821249 (E_RNA) where: Base-Base interactions energy: -46.968 where: short stacking energy: -41.715 Base-Backbone interact. energy: -0.342 local terms energy: -80.511972 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -8.453 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -129.791095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.791095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.791095 (E_RNA) where: Base-Base interactions energy: -56.243 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.131 local terms energy: -73.416567 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -111.617053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.617053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.617053 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.411 local terms energy: -65.885584 where: bonds (distance) C4'-P energy: -8.278 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -391.447333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.447333 (E_RNA) where: Base-Base interactions energy: -260.839 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.259 local terms energy: -130.349421 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -373.720659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.720659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.720659 (E_RNA) where: Base-Base interactions energy: -251.821 where: short stacking energy: -109.528 Base-Backbone interact. energy: -0.004 local terms energy: -121.895472 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -365.741395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.741395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.741395 (E_RNA) where: Base-Base interactions energy: -251.308 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.223 local terms energy: -114.210551 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -30.732 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -387.939974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.939974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939974 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -121.547 Base-Backbone interact. energy: -0.833 local terms energy: -122.196117 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -314.767443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.767443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.767443 (E_RNA) where: Base-Base interactions energy: -217.281 where: short stacking energy: -86.749 Base-Backbone interact. energy: -1.344 local terms energy: -96.142149 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -29.577 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -264.571471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.571471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.571471 (E_RNA) where: Base-Base interactions energy: -173.237 where: short stacking energy: -88.404 Base-Backbone interact. energy: -1.406 local terms energy: -89.928270 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -136.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.869638 (E_RNA) where: Base-Base interactions energy: -60.144 where: short stacking energy: -53.562 Base-Backbone interact. energy: -0.058 local terms energy: -76.667963 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -10.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -128.167865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.167865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.167865 (E_RNA) where: Base-Base interactions energy: -57.082 where: short stacking energy: -40.717 Base-Backbone interact. energy: -1.176 local terms energy: -69.909908 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -104.457650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.457650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.457650 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.420 local terms energy: -63.437213 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.659585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.659585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.659585 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.235 local terms energy: -73.151196 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -399.366162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.366162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.366162 (E_RNA) where: Base-Base interactions energy: -264.201 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.002 local terms energy: -135.164067 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -375.479252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.479252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.479252 (E_RNA) where: Base-Base interactions energy: -262.562 where: short stacking energy: -112.491 Base-Backbone interact. energy: -0.282 local terms energy: -112.636081 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -373.406838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.406838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.406838 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.657 local terms energy: -116.557706 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -18.668 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -378.700126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.700126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.700126 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.445 local terms energy: -116.903302 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -314.520687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.520687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.520687 (E_RNA) where: Base-Base interactions energy: -208.821 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.561 local terms energy: -105.139019 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -28.393 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -263.844677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.844677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.844677 (E_RNA) where: Base-Base interactions energy: -169.263 where: short stacking energy: -78.403 Base-Backbone interact. energy: -1.372 local terms energy: -93.209812 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -150.430722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.430722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.430722 (E_RNA) where: Base-Base interactions energy: -65.493 where: short stacking energy: -50.656 Base-Backbone interact. energy: 0.107 local terms energy: -85.044833 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -145.648289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.648289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.648289 (E_RNA) where: Base-Base interactions energy: -73.665 where: short stacking energy: -33.122 Base-Backbone interact. energy: -1.639 local terms energy: -70.345084 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -134.714036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.714036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.714036 (E_RNA) where: Base-Base interactions energy: -60.481 where: short stacking energy: -33.368 Base-Backbone interact. energy: 1.572 local terms energy: -75.804924 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -109.473795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.473795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.473795 (E_RNA) where: Base-Base interactions energy: -41.381 where: short stacking energy: -31.650 Base-Backbone interact. energy: 0.333 local terms energy: -68.425962 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: 4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -390.496697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.496697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496697 (E_RNA) where: Base-Base interactions energy: -269.459 where: short stacking energy: -116.828 Base-Backbone interact. energy: -0.150 local terms energy: -120.887944 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -381.603209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603209 (E_RNA) where: Base-Base interactions energy: -258.885 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.995 local terms energy: -121.723495 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -386.629246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.629246 (E_RNA) where: Base-Base interactions energy: -275.349 where: short stacking energy: -113.308 Base-Backbone interact. energy: 0.344 local terms energy: -111.624620 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -369.255176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.255176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.255176 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.155 local terms energy: -124.292545 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -302.983682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.983682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.983682 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.089 local terms energy: -100.241565 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -260.554792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.554792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.554792 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.103 local terms energy: -91.065646 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -143.916343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.916343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.916343 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -43.614 Base-Backbone interact. energy: -0.306 local terms energy: -63.260916 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -126.714844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.714844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.714844 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.168 local terms energy: -82.031606 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -117.258743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.258743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.258743 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -30.646 Base-Backbone interact. energy: -1.013 local terms energy: -81.667076 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -122.016682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016682 (E_RNA) where: Base-Base interactions energy: -46.707 where: short stacking energy: -45.292 Base-Backbone interact. energy: -1.607 local terms energy: -73.703290 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -3.514 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -390.409516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.409516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.409516 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.021 local terms energy: -127.660474 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -384.757384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757384 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -121.865 Base-Backbone interact. energy: -0.001 local terms energy: -122.292815 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -390.422845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.422845 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.523 local terms energy: -125.620582 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -368.976051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.976051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.976051 (E_RNA) where: Base-Base interactions energy: -253.432 where: short stacking energy: -116.396 Base-Backbone interact. energy: -0.326 local terms energy: -115.218654 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -32.279 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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -270.785216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.785216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.785216 (E_RNA) where: Base-Base interactions energy: -171.294 where: short stacking energy: -83.337 Base-Backbone interact. energy: -0.190 local terms energy: -99.301222 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -10.928 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -302.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.694725 (E_RNA) where: Base-Base interactions energy: -201.467 where: short stacking energy: -89.018 Base-Backbone interact. energy: -1.485 local terms energy: -99.742438 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -135.273995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.273995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.273995 (E_RNA) where: Base-Base interactions energy: -57.057 where: short stacking energy: -45.122 Base-Backbone interact. energy: -0.264 local terms energy: -77.952931 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -140.924121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.924121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.924121 (E_RNA) where: Base-Base interactions energy: -53.019 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.598 local terms energy: -87.306764 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.079 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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -112.990900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.990900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.990900 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -39.635 Base-Backbone interact. energy: -0.376 local terms energy: -59.213712 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: 2.868 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: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -111.774535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774535 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.129 local terms energy: -70.539149 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: 2.424 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -389.679773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.679773 (E_RNA) where: Base-Base interactions energy: -265.116 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.313 local terms energy: -124.251461 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -393.620543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.620543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.620543 (E_RNA) where: Base-Base interactions energy: -266.015 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.163 local terms energy: -127.443184 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -381.942659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.942659 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.623 local terms energy: -123.173803 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -366.986453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.986453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.986453 (E_RNA) where: Base-Base interactions energy: -245.821 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.041 local terms energy: -121.124135 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -269.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.797612 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.117 local terms energy: -105.180303 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -21.893 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -333.100525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.100525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.100525 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.274 local terms energy: -110.912878 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -30.834 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -125.000642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.000642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.000642 (E_RNA) where: Base-Base interactions energy: -49.011 where: short stacking energy: -40.552 Base-Backbone interact. energy: -0.481 local terms energy: -75.508729 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -119.984581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.984581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.984581 (E_RNA) where: Base-Base interactions energy: -42.369 where: short stacking energy: -39.429 Base-Backbone interact. energy: 0.238 local terms energy: -77.853140 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.906 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -116.666616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.666616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.666616 (E_RNA) where: Base-Base interactions energy: -53.446 where: short stacking energy: -30.061 Base-Backbone interact. energy: -1.325 local terms energy: -61.895338 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: 0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -110.319215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.319215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.319215 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -23.298 Base-Backbone interact. energy: -1.116 local terms energy: -74.737989 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -391.499046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.499046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.499046 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.748 local terms energy: -115.932232 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -13.333 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -390.055110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.055110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.055110 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.302 local terms energy: -129.751303 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -368.153123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.153123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.153123 (E_RNA) where: Base-Base interactions energy: -255.424 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.848 local terms energy: -111.881186 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -378.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.797502 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.368 local terms energy: -121.630226 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -35.586 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -324.793556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.793556 (E_RNA) where: Base-Base interactions energy: -225.670 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.106 local terms energy: -99.017541 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -261.171974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.171974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.171974 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.717 local terms energy: -115.311337 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -157.777129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.777129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.777129 (E_RNA) where: Base-Base interactions energy: -74.188 where: short stacking energy: -54.020 Base-Backbone interact. energy: -1.548 local terms energy: -82.041483 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -128.648599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.648599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.648599 (E_RNA) where: Base-Base interactions energy: -47.348 where: short stacking energy: -41.174 Base-Backbone interact. energy: 0.001 local terms energy: -81.301824 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -6.865 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -107.495814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.495814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.495814 (E_RNA) where: Base-Base interactions energy: -41.820 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.215 local terms energy: -65.460569 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: 1.649 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -105.432326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.432326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.432326 (E_RNA) where: Base-Base interactions energy: -34.514 where: short stacking energy: -33.233 Base-Backbone interact. energy: 0.114 local terms energy: -71.032191 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -394.913831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.913831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.913831 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.817 local terms energy: -125.031077 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.079 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -390.280032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.280032 (E_RNA) where: Base-Base interactions energy: -259.033 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.945 local terms energy: -130.301752 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.072 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -384.990399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.990399 (E_RNA) where: Base-Base interactions energy: -263.212 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.291 local terms energy: -121.486860 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -365.622624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.622624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.622624 (E_RNA) where: Base-Base interactions energy: -251.436 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.725 local terms energy: -113.462081 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -303.801891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.801891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801891 (E_RNA) where: Base-Base interactions energy: -201.442 where: short stacking energy: -91.612 Base-Backbone interact. energy: -0.128 local terms energy: -102.231720 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -255.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562622 (E_RNA) where: Base-Base interactions energy: -176.914 where: short stacking energy: -79.857 Base-Backbone interact. energy: -1.576 local terms energy: -77.072556 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -17.542 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -174.629055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.629055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.629055 (E_RNA) where: Base-Base interactions energy: -94.674 where: short stacking energy: -47.026 Base-Backbone interact. energy: 1.065 local terms energy: -81.019408 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -120.972633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.972633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.972633 (E_RNA) where: Base-Base interactions energy: -44.588 where: short stacking energy: -38.111 Base-Backbone interact. energy: -0.776 local terms energy: -75.608633 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -107.430557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.430557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.430557 (E_RNA) where: Base-Base interactions energy: -44.054 where: short stacking energy: -32.538 Base-Backbone interact. energy: -0.879 local terms energy: -62.497986 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: 4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -95.222071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.222071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.222071 (E_RNA) where: Base-Base interactions energy: -36.926 where: short stacking energy: -26.561 Base-Backbone interact. energy: 0.190 local terms energy: -58.485528 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: 2.718 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: 118 Temperature: 0.900000 Total energy: -394.330404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.330404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.330404 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -118.669 Base-Backbone interact. energy: -0.336 local terms energy: -126.326577 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -391.130180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.130180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.130180 (E_RNA) where: Base-Base interactions energy: -267.248 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.004 local terms energy: -123.878306 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -36.328 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -385.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414586 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.029 local terms energy: -126.543498 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -33.147 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -366.019464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019464 (E_RNA) where: Base-Base interactions energy: -257.291 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.050 local terms energy: -108.678451 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -32.558 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -318.857105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857105 (E_RNA) where: Base-Base interactions energy: -218.750 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.008 local terms energy: -100.098631 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -12.246 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: 118 Temperature: 1.150000 Total energy: -255.918619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.918619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.918619 (E_RNA) where: Base-Base interactions energy: -169.140 where: short stacking energy: -66.012 Base-Backbone interact. energy: 0.158 local terms energy: -86.936843 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.325 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -185.896746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.896746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.896746 (E_RNA) where: Base-Base interactions energy: -107.705 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.237 local terms energy: -77.954891 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -111.736501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.736501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.736501 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.936 local terms energy: -66.977348 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -116.278593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.278593 (E_RNA) where: Base-Base interactions energy: -52.391 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.722 local terms energy: -63.165027 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -3.420 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -109.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.851775 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -29.055 Base-Backbone interact. energy: -1.188 local terms energy: -60.981585 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -389.775213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.775213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.775213 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.681 local terms energy: -127.599251 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -375.985219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.985219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.985219 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.131 local terms energy: -121.879800 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -21.144 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -370.441915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.441915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.441915 (E_RNA) where: Base-Base interactions energy: -248.461 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.775 local terms energy: -121.206044 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -30.926 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -369.675279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.675279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.675279 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -112.244 Base-Backbone interact. energy: 0.133 local terms energy: -116.712094 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -337.656157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.656157 (E_RNA) where: Base-Base interactions energy: -222.355 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.128 local terms energy: -115.173326 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -181.283734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.283734 (E_RNA) where: Base-Base interactions energy: -101.168 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.325 local terms energy: -79.791489 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -10.879 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: 119 Temperature: 1.200000 Total energy: -261.348907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.348907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.348907 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -72.946 Base-Backbone interact. energy: -0.269 local terms energy: -92.925546 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -108.453527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.453527 (E_RNA) where: Base-Base interactions energy: -39.302 where: short stacking energy: -36.921 Base-Backbone interact. energy: -0.175 local terms energy: -68.976737 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -138.602386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.602386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.602386 (E_RNA) where: Base-Base interactions energy: -53.782 where: short stacking energy: -24.211 Base-Backbone interact. energy: -1.085 local terms energy: -83.736193 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -111.206115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206115 (E_RNA) where: Base-Base interactions energy: -35.783 where: short stacking energy: -27.046 Base-Backbone interact. energy: -0.117 local terms energy: -75.305778 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -5.018 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -393.697379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.697379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.697379 (E_RNA) where: Base-Base interactions energy: -271.604 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.000 local terms energy: -122.092901 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -35.934 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -377.165768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.165768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.165768 (E_RNA) where: Base-Base interactions energy: -252.955 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.049 local terms energy: -124.161841 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -17.319 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -384.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026747 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.017 local terms energy: -121.121820 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.498 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -365.564981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.564981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.564981 (E_RNA) where: Base-Base interactions energy: -265.869 where: short stacking energy: -118.633 Base-Backbone interact. energy: 0.001 local terms energy: -99.697801 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -309.428341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.428341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.428341 (E_RNA) where: Base-Base interactions energy: -210.498 where: short stacking energy: -89.917 Base-Backbone interact. energy: 0.076 local terms energy: -99.005709 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -214.133236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.133236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.133236 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.532 local terms energy: -91.134869 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -17.992 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: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -246.013337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.013337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.013337 (E_RNA) where: Base-Base interactions energy: -148.213 where: short stacking energy: -68.507 Base-Backbone interact. energy: -0.526 local terms energy: -97.274606 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -119.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.133159 (E_RNA) where: Base-Base interactions energy: -37.294 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.203 local terms energy: -81.635706 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -9.224 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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -107.054278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.054278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.054278 (E_RNA) where: Base-Base interactions energy: -37.860 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.667 local terms energy: -68.527509 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -10.177 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: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -109.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188315 (E_RNA) where: Base-Base interactions energy: -33.063 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.339 local terms energy: -75.786361 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -6.165 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: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -396.200766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.200766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.200766 (E_RNA) where: Base-Base interactions energy: -272.432 where: short stacking energy: -122.384 Base-Backbone interact. energy: -1.061 local terms energy: -122.708589 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -378.731242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731242 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.158 local terms energy: -120.025907 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -365.120248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.120248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.120248 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -108.086 Base-Backbone interact. energy: -0.197 local terms energy: -117.926518 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -362.924079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.924079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924079 (E_RNA) where: Base-Base interactions energy: -238.607 where: short stacking energy: -111.742 Base-Backbone interact. energy: 0.524 local terms energy: -124.840662 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -311.360632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.360632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.360632 (E_RNA) where: Base-Base interactions energy: -227.421 where: short stacking energy: -93.275 Base-Backbone interact. energy: -0.130 local terms energy: -83.809470 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -259.815294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.815294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.815294 (E_RNA) where: Base-Base interactions energy: -167.576 where: short stacking energy: -66.242 Base-Backbone interact. energy: 0.340 local terms energy: -92.578945 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -214.274025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.274025 (E_RNA) where: Base-Base interactions energy: -135.873 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.069 local terms energy: -78.331832 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -114.758951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.758951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.758951 (E_RNA) where: Base-Base interactions energy: -31.656 where: short stacking energy: -27.793 Base-Backbone interact. energy: -0.231 local terms energy: -82.872314 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -119.549716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.549716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.549716 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -41.231 Base-Backbone interact. energy: -0.606 local terms energy: -74.461526 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -111.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.022732 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -28.547 Base-Backbone interact. energy: 1.139 local terms energy: -70.960939 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -388.566131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.566131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.566131 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.028 local terms energy: -123.114430 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -388.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791844 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.005 local terms energy: -127.032065 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -382.211887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.211887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.211887 (E_RNA) where: Base-Base interactions energy: -247.871 where: short stacking energy: -107.175 Base-Backbone interact. energy: -0.001 local terms energy: -134.339355 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -363.101454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.101454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.101454 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -111.010 Base-Backbone interact. energy: 0.913 local terms energy: -112.855299 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -285.129821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.129821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.129821 (E_RNA) where: Base-Base interactions energy: -180.671 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.665 local terms energy: -103.793629 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -21.893 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -289.766685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.766685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.766685 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.030 local terms energy: -98.253505 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -194.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.958272 (E_RNA) where: Base-Base interactions energy: -107.669 where: short stacking energy: -57.135 Base-Backbone interact. energy: -0.189 local terms energy: -87.100228 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -7.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -115.405036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.405036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.405036 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.348 local terms energy: -84.169568 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -117.774640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.774640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.774640 (E_RNA) where: Base-Base interactions energy: -64.776 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.786 local terms energy: -52.212579 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -107.440026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.440026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.440026 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -32.989 Base-Backbone interact. energy: -0.827 local terms energy: -67.381627 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -399.231019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.231019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.231019 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -118.167 Base-Backbone interact. energy: 0.088 local terms energy: -133.990242 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -38.005 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: 123 Temperature: 0.950000 Total energy: -377.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.881927 (E_RNA) where: Base-Base interactions energy: -264.701 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.466 local terms energy: -112.714808 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -30.310 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -371.563013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.563013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.563013 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -116.804 Base-Backbone interact. energy: -2.124 local terms energy: -119.750297 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -374.656236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.656236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.656236 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.003 local terms energy: -118.443016 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.854 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -300.751089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.751089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.751089 (E_RNA) where: Base-Base interactions energy: -203.421 where: short stacking energy: -75.579 Base-Backbone interact. energy: -1.427 local terms energy: -95.902988 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -20.550 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -206.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.197304 (E_RNA) where: Base-Base interactions energy: -118.824 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.323 local terms energy: -87.050816 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -274.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.284936 (E_RNA) where: Base-Base interactions energy: -177.296 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.092 local terms energy: -96.897285 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -128.381358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.381358 (E_RNA) where: Base-Base interactions energy: -60.536 where: short stacking energy: -43.485 Base-Backbone interact. energy: 1.586 local terms energy: -69.431063 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -117.522955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.522955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.522955 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.111 local terms energy: -74.314942 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -109.414319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.414319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.414319 (E_RNA) where: Base-Base interactions energy: -39.181 where: short stacking energy: -38.180 Base-Backbone interact. energy: -0.383 local terms energy: -69.850227 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.063 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: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -399.430686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.430686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.430686 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -127.427 Base-Backbone interact. energy: 0.508 local terms energy: -122.590200 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -398.872476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872476 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.582 local terms energy: -127.693904 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -370.663456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.663456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.663456 (E_RNA) where: Base-Base interactions energy: -245.680 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.831 local terms energy: -124.152352 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -374.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.025493 (E_RNA) where: Base-Base interactions energy: -257.901 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.164 local terms energy: -115.960120 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -297.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.541527 (E_RNA) where: Base-Base interactions energy: -190.843 where: short stacking energy: -72.444 Base-Backbone interact. energy: -0.122 local terms energy: -106.576843 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -225.936279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.936279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.936279 (E_RNA) where: Base-Base interactions energy: -132.286 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.021 local terms energy: -93.628510 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -17.601 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -297.585178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.585178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.585178 (E_RNA) where: Base-Base interactions energy: -200.516 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.275 local terms energy: -96.793768 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.598 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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -122.210993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.210993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.210993 (E_RNA) where: Base-Base interactions energy: -43.054 where: short stacking energy: -36.158 Base-Backbone interact. energy: -0.681 local terms energy: -78.475870 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -116.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.640167 (E_RNA) where: Base-Base interactions energy: -46.111 where: short stacking energy: -20.697 Base-Backbone interact. energy: -0.243 local terms energy: -70.287069 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: 3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -103.847233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.847233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.847233 (E_RNA) where: Base-Base interactions energy: -51.331 where: short stacking energy: -44.198 Base-Backbone interact. energy: 1.971 local terms energy: -54.487208 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -2.575 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -393.191283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191283 (E_RNA) where: Base-Base interactions energy: -272.098 where: short stacking energy: -122.725 Base-Backbone interact. energy: -0.003 local terms energy: -121.090405 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -374.897711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.897711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.897711 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -107.782 Base-Backbone interact. energy: -0.114 local terms energy: -121.430540 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -16.325 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -378.170050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.170050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.170050 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -117.293 Base-Backbone interact. energy: 2.059 local terms energy: -112.445281 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -19.537 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -366.959221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959221 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -111.633 Base-Backbone interact. energy: 0.175 local terms energy: -118.291482 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -32.540 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -262.690847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.690847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.690847 (E_RNA) where: Base-Base interactions energy: -171.612 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.120 local terms energy: -90.958745 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -20.349 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -291.135551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.135551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.135551 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.963 local terms energy: -100.330559 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -18.928 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -231.750286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.750286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.750286 (E_RNA) where: Base-Base interactions energy: -155.403 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.359 local terms energy: -75.987557 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -147.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.121221 (E_RNA) where: Base-Base interactions energy: -59.441 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.265 local terms energy: -87.414714 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -11.767 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: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -118.198632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.198632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.198632 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -41.004 Base-Backbone interact. energy: -0.667 local terms energy: -64.789715 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -101.562842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.562842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.562842 (E_RNA) where: Base-Base interactions energy: -25.536 where: short stacking energy: -24.672 Base-Backbone interact. energy: -1.283 local terms energy: -74.744708 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -394.809517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.809517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.809517 (E_RNA) where: Base-Base interactions energy: -267.517 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.325 local terms energy: -126.967735 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -377.816270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.816270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.816270 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -117.908 Base-Backbone interact. energy: 0.096 local terms energy: -120.198089 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.975 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: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -370.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.169500 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -110.348 Base-Backbone interact. energy: -0.036 local terms energy: -111.866846 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -367.562039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.562039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.562039 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.593 local terms energy: -107.609353 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -323.842037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.842037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.842037 (E_RNA) where: Base-Base interactions energy: -228.187 where: short stacking energy: -101.801 Base-Backbone interact. energy: -0.176 local terms energy: -95.479229 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -286.962186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.962186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.962186 (E_RNA) where: Base-Base interactions energy: -171.725 where: short stacking energy: -73.567 Base-Backbone interact. energy: -1.424 local terms energy: -113.812757 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -25.812 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -139.152212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.152212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.152212 (E_RNA) where: Base-Base interactions energy: -55.006 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.440 local terms energy: -83.706520 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -188.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.655595 (E_RNA) where: Base-Base interactions energy: -106.665 where: short stacking energy: -37.857 Base-Backbone interact. energy: -2.075 local terms energy: -79.914904 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -1.519 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -111.637375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.637375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.637375 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -40.865 Base-Backbone interact. energy: -0.208 local terms energy: -65.490927 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -123.457345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.457345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.457345 (E_RNA) where: Base-Base interactions energy: -55.856 where: short stacking energy: -35.719 Base-Backbone interact. energy: 0.274 local terms energy: -67.875329 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -10.198 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -400.008728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.008728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.008728 (E_RNA) where: Base-Base interactions energy: -268.521 where: short stacking energy: -127.017 Base-Backbone interact. energy: -0.971 local terms energy: -130.516544 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -385.444225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.444225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.444225 (E_RNA) where: Base-Base interactions energy: -257.232 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.134 local terms energy: -128.079043 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -373.017246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.017246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.017246 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.138 local terms energy: -124.126327 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -378.302404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.302404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.302404 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.006 local terms energy: -124.861291 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -299.244319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.244319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.244319 (E_RNA) where: Base-Base interactions energy: -204.441 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.061 local terms energy: -94.742285 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -311.727988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.727988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.727988 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.152 local terms energy: -103.863667 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -24.628 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -135.874619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.874619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.874619 (E_RNA) where: Base-Base interactions energy: -59.151 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.284 local terms energy: -76.439073 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -4.305 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -185.129564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.129564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.129564 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -42.076 Base-Backbone interact. energy: -0.684 local terms energy: -79.227331 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -13.537 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -108.913045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.913045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.913045 (E_RNA) where: Base-Base interactions energy: -27.842 where: short stacking energy: -27.842 Base-Backbone interact. energy: 0.331 local terms energy: -81.401891 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -11.735 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -104.291968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.291968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.291968 (E_RNA) where: Base-Base interactions energy: -34.000 where: short stacking energy: -32.109 Base-Backbone interact. energy: -0.621 local terms energy: -69.670796 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -386.594027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594027 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -118.864 Base-Backbone interact. energy: -0.280 local terms energy: -121.190162 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -389.316210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316210 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.302 local terms energy: -123.800142 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -382.318691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.318691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.318691 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.221 local terms energy: -114.181838 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -367.273152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273152 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -110.175 Base-Backbone interact. energy: -0.363 local terms energy: -116.753682 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -325.617701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.617701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.617701 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.209 local terms energy: -104.485696 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -292.779588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.779588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.779588 (E_RNA) where: Base-Base interactions energy: -187.050 where: short stacking energy: -84.584 Base-Backbone interact. energy: -0.332 local terms energy: -105.397554 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -226.862680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.862680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.862680 (E_RNA) where: Base-Base interactions energy: -131.364 where: short stacking energy: -68.788 Base-Backbone interact. energy: -0.387 local terms energy: -95.111463 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -140.392501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.392501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.392501 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.010 local terms energy: -81.859312 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -131.481365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.481365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.481365 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.171 local terms energy: -72.271679 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -118.219197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.219197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.219197 (E_RNA) where: Base-Base interactions energy: -49.640 where: short stacking energy: -43.837 Base-Backbone interact. energy: 1.362 local terms energy: -69.941284 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -15.087 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -399.642083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.642083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.642083 (E_RNA) where: Base-Base interactions energy: -274.584 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.594 local terms energy: -124.463926 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.194 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: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -382.201665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.201665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201665 (E_RNA) where: Base-Base interactions energy: -257.864 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.660 local terms energy: -123.677456 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -372.643178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.643178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.643178 (E_RNA) where: Base-Base interactions energy: -254.405 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.175 local terms energy: -118.062929 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -373.383752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.383752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.383752 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.003 local terms energy: -121.506638 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -33.158 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -332.815390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.815390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.815390 (E_RNA) where: Base-Base interactions energy: -219.235 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.095 local terms energy: -113.485376 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -309.362109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.362109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.362109 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.902 local terms energy: -98.617662 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -296.318542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.318542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.318542 (E_RNA) where: Base-Base interactions energy: -199.823 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.133 local terms energy: -96.362477 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -126.325152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.325152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.325152 (E_RNA) where: Base-Base interactions energy: -56.097 where: short stacking energy: -53.247 Base-Backbone interact. energy: -0.262 local terms energy: -69.966452 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -116.845254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.845254 (E_RNA) where: Base-Base interactions energy: -50.440 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.628 local terms energy: -65.777084 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -2.164 tors. eta vs tors. theta energy: -9.117 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -115.148194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.148194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.148194 (E_RNA) where: Base-Base interactions energy: -38.301 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.350 local terms energy: -76.497466 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -399.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.946816 (E_RNA) where: Base-Base interactions energy: -272.502 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.560 local terms energy: -126.884417 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -375.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.420875 (E_RNA) where: Base-Base interactions energy: -247.871 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.097 local terms energy: -127.453245 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -378.157735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157735 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.062 local terms energy: -120.116187 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -374.276453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.276453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.276453 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.159 local terms energy: -118.166883 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -306.245804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.245804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.245804 (E_RNA) where: Base-Base interactions energy: -204.081 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.645 local terms energy: -101.519761 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -310.391487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.391487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391487 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.870 local terms energy: -101.215243 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -323.309572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.309572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.309572 (E_RNA) where: Base-Base interactions energy: -219.481 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.028 local terms energy: -103.800579 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -17.927 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: 130 Temperature: 1.250000 Total energy: -121.169012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.169012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.169012 (E_RNA) where: Base-Base interactions energy: -43.035 where: short stacking energy: -32.030 Base-Backbone interact. energy: -0.263 local terms energy: -77.871220 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: 1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -121.528779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.528779 (E_RNA) where: Base-Base interactions energy: -46.888 where: short stacking energy: -42.400 Base-Backbone interact. energy: 0.566 local terms energy: -75.206334 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -129.826608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.826608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.826608 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -45.734 Base-Backbone interact. energy: -0.102 local terms energy: -74.715085 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -399.796678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.796678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.796678 (E_RNA) where: Base-Base interactions energy: -273.352 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.706 local terms energy: -125.738037 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -395.157753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.157753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.157753 (E_RNA) where: Base-Base interactions energy: -274.937 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.348 local terms energy: -119.873366 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.548 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -372.485795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.485795 (E_RNA) where: Base-Base interactions energy: -250.887 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.690 local terms energy: -120.908861 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -375.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600644 (E_RNA) where: Base-Base interactions energy: -255.006 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.717 local terms energy: -119.877111 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.316 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: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -304.009070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.009070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.009070 (E_RNA) where: Base-Base interactions energy: -206.581 where: short stacking energy: -77.007 Base-Backbone interact. energy: -0.404 local terms energy: -97.023710 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -19.742 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -329.325851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.325851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.325851 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -91.992 Base-Backbone interact. energy: 0.106 local terms energy: -95.095876 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.656 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: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -325.151484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.151484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.151484 (E_RNA) where: Base-Base interactions energy: -225.065 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.255 local terms energy: -99.831167 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -163.667781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.667781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.667781 (E_RNA) where: Base-Base interactions energy: -87.358 where: short stacking energy: -58.409 Base-Backbone interact. energy: -0.302 local terms energy: -76.008420 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -10.948 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -128.624714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.624714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.624714 (E_RNA) where: Base-Base interactions energy: -62.042 where: short stacking energy: -56.767 Base-Backbone interact. energy: 0.493 local terms energy: -67.075565 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -113.413656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.413656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.413656 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -34.862 Base-Backbone interact. energy: -1.190 local terms energy: -71.026324 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.956 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: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -402.060082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.060082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.060082 (E_RNA) where: Base-Base interactions energy: -274.057 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.022 local terms energy: -127.980217 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -387.452463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.452463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.452463 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.005 local terms energy: -121.421287 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -382.197545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.197545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.197545 (E_RNA) where: Base-Base interactions energy: -252.643 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.289 local terms energy: -129.265189 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -369.830974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.830974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.830974 (E_RNA) where: Base-Base interactions energy: -249.679 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.692 local terms energy: -119.460746 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -331.407769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.407769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.407769 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.070 local terms energy: -104.537111 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -303.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042685 (E_RNA) where: Base-Base interactions energy: -206.879 where: short stacking energy: -93.912 Base-Backbone interact. energy: -1.552 local terms energy: -94.611789 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -312.141959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.141959 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.692 local terms energy: -101.512961 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -131.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.098891 (E_RNA) where: Base-Base interactions energy: -42.587 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.120 local terms energy: -88.391985 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -122.493583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.493583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.493583 (E_RNA) where: Base-Base interactions energy: -44.172 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.381 local terms energy: -77.940011 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -100.854612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.854612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.854612 (E_RNA) where: Base-Base interactions energy: -30.684 where: short stacking energy: -30.684 Base-Backbone interact. energy: -0.141 local terms energy: -70.029270 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.388053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.388053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.388053 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -128.825 Base-Backbone interact. energy: -0.005 local terms energy: -126.607380 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -388.751975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.751975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.751975 (E_RNA) where: Base-Base interactions energy: -251.975 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.699 local terms energy: -136.077682 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -381.358100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.358100 (E_RNA) where: Base-Base interactions energy: -258.277 where: short stacking energy: -121.100 Base-Backbone interact. energy: -0.013 local terms energy: -123.068832 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -347.509342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.509342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.509342 (E_RNA) where: Base-Base interactions energy: -239.626 where: short stacking energy: -104.700 Base-Backbone interact. energy: -1.011 local terms energy: -106.871715 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -31.085 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -312.244402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244402 (E_RNA) where: Base-Base interactions energy: -209.493 where: short stacking energy: -85.596 Base-Backbone interact. energy: -0.016 local terms energy: -102.735876 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -307.126396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.126396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126396 (E_RNA) where: Base-Base interactions energy: -206.122 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.055 local terms energy: -100.949505 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -12.379 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: 133 Temperature: 1.200000 Total energy: -320.308844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.308844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.308844 (E_RNA) where: Base-Base interactions energy: -220.161 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.484 local terms energy: -99.664493 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -116.323728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.323728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.323728 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -36.869 Base-Backbone interact. energy: -0.863 local terms energy: -70.075101 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -111.102377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.102377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.102377 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.185 local terms energy: -76.510122 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -101.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.833167 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -34.043 Base-Backbone interact. energy: -0.276 local terms energy: -67.514446 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -0.358 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.699841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699841 (E_RNA) where: Base-Base interactions energy: -261.582 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.772 local terms energy: -126.345617 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -36.635 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: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -386.816769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.816769 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.688 local terms energy: -117.230108 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -392.946693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.946693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.946693 (E_RNA) where: Base-Base interactions energy: -267.225 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.326 local terms energy: -125.395587 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -379.684472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.684472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.684472 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.007 local terms energy: -125.710155 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -36.247 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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -312.004260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.004260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.004260 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.081 local terms energy: -111.427509 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -316.500349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.500349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.500349 (E_RNA) where: Base-Base interactions energy: -215.271 where: short stacking energy: -89.675 Base-Backbone interact. energy: -0.071 local terms energy: -101.157888 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -26.079 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -306.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475868 (E_RNA) where: Base-Base interactions energy: -199.254 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.931 local terms energy: -106.291691 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -21.272 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -160.771461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.771461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.771461 (E_RNA) where: Base-Base interactions energy: -86.696 where: short stacking energy: -41.212 Base-Backbone interact. energy: 0.157 local terms energy: -74.232173 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: 4.150 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: 134 Temperature: 1.300000 Total energy: -119.999040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.999040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.999040 (E_RNA) where: Base-Base interactions energy: -41.441 where: short stacking energy: -41.441 Base-Backbone interact. energy: -0.567 local terms energy: -77.990914 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -106.802342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.802342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.802342 (E_RNA) where: Base-Base interactions energy: -40.253 where: short stacking energy: -35.318 Base-Backbone interact. energy: -1.102 local terms energy: -65.447101 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -393.707888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.707888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.707888 (E_RNA) where: Base-Base interactions energy: -273.178 where: short stacking energy: -128.795 Base-Backbone interact. energy: -0.423 local terms energy: -120.106524 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -392.507933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.507933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507933 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.003 local terms energy: -127.979705 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.226 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -373.439844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.439844 (E_RNA) where: Base-Base interactions energy: -256.609 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.488 local terms energy: -116.343023 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -375.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.782672 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.007 local terms energy: -123.960018 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -310.315802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.315802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.315802 (E_RNA) where: Base-Base interactions energy: -217.164 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.465 local terms energy: -92.686359 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -326.208581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.208581 (E_RNA) where: Base-Base interactions energy: -210.215 where: short stacking energy: -87.322 Base-Backbone interact. energy: -0.151 local terms energy: -115.842648 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -300.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.719949 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.595 local terms energy: -91.617131 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -165.836635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.836635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.836635 (E_RNA) where: Base-Base interactions energy: -84.429 where: short stacking energy: -44.907 Base-Backbone interact. energy: 2.925 local terms energy: -84.332429 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -106.363567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.363567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.363567 (E_RNA) where: Base-Base interactions energy: -43.988 where: short stacking energy: -41.789 Base-Backbone interact. energy: 0.175 local terms energy: -62.550545 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -107.037286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.037286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.037286 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.583 local terms energy: -69.018089 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -389.497501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.497501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.497501 (E_RNA) where: Base-Base interactions energy: -261.084 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.416 local terms energy: -127.996966 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -385.902201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.902201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.902201 (E_RNA) where: Base-Base interactions energy: -259.736 where: short stacking energy: -121.525 Base-Backbone interact. energy: -0.466 local terms energy: -125.700089 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -369.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.099763 (E_RNA) where: Base-Base interactions energy: -254.983 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.001 local terms energy: -114.115944 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -33.820 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -376.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.339769 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.001 local terms energy: -120.135365 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -319.341874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.341874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341874 (E_RNA) where: Base-Base interactions energy: -223.298 where: short stacking energy: -99.948 Base-Backbone interact. energy: 0.569 local terms energy: -96.612277 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -278.009135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.009135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.009135 (E_RNA) where: Base-Base interactions energy: -180.665 where: short stacking energy: -81.815 Base-Backbone interact. energy: -0.067 local terms energy: -97.276902 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -25.248 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: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -297.777126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.777126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.777126 (E_RNA) where: Base-Base interactions energy: -197.812 where: short stacking energy: -80.733 Base-Backbone interact. energy: -1.954 local terms energy: -98.010554 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -137.831167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.831167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.831167 (E_RNA) where: Base-Base interactions energy: -64.711 where: short stacking energy: -46.666 Base-Backbone interact. energy: -0.126 local terms energy: -72.994398 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -140.976973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.976973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.976973 (E_RNA) where: Base-Base interactions energy: -70.517 where: short stacking energy: -44.996 Base-Backbone interact. energy: -0.018 local terms energy: -70.442134 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -104.648208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.648208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.648208 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -30.275 Base-Backbone interact. energy: -0.098 local terms energy: -74.275191 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -388.663697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.663697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.663697 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -107.389 Base-Backbone interact. energy: -0.673 local terms energy: -126.292210 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -377.814504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.814504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.814504 (E_RNA) where: Base-Base interactions energy: -245.998 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.347 local terms energy: -131.469705 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.811 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -385.720576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720576 (E_RNA) where: Base-Base interactions energy: -265.433 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.002 local terms energy: -120.285217 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -13.426 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -370.670567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.670567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.670567 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.065 local terms energy: -120.294525 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -312.712190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.712190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.712190 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.357 local terms energy: -93.041489 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -7.673 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -301.234388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.234388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.234388 (E_RNA) where: Base-Base interactions energy: -208.519 where: short stacking energy: -77.033 Base-Backbone interact. energy: -0.304 local terms energy: -92.410694 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -261.690889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690889 (E_RNA) where: Base-Base interactions energy: -166.622 where: short stacking energy: -79.066 Base-Backbone interact. energy: 0.300 local terms energy: -95.368612 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -14.474 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -124.081311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.081311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.081311 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -43.412 Base-Backbone interact. energy: -0.178 local terms energy: -76.530223 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -6.602 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -123.675532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.675532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.675532 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -40.652 Base-Backbone interact. energy: -0.078 local terms energy: -74.988751 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.396 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -104.317054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317054 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.389 local terms energy: -60.932630 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: 2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -391.451214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.451214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.451214 (E_RNA) where: Base-Base interactions energy: -266.845 where: short stacking energy: -120.020 Base-Backbone interact. energy: 1.260 local terms energy: -125.866261 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -386.248984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.248984 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.045 local terms energy: -128.002304 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -370.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.024566 (E_RNA) where: Base-Base interactions energy: -251.619 where: short stacking energy: -111.906 Base-Backbone interact. energy: -1.472 local terms energy: -116.933405 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -382.225516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.225516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.225516 (E_RNA) where: Base-Base interactions energy: -262.794 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.028 local terms energy: -119.402816 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -318.376531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.376531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.376531 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -93.589 Base-Backbone interact. energy: 0.307 local terms energy: -98.032926 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -318.492158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.492158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.492158 (E_RNA) where: Base-Base interactions energy: -224.937 where: short stacking energy: -88.690 Base-Backbone interact. energy: 2.175 local terms energy: -95.730366 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -246.560906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.560906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.560906 (E_RNA) where: Base-Base interactions energy: -156.377 where: short stacking energy: -73.239 Base-Backbone interact. energy: 1.287 local terms energy: -91.471007 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -5.739 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -131.260211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.260211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.260211 (E_RNA) where: Base-Base interactions energy: -65.705 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.186 local terms energy: -65.369886 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -10.941 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -107.766222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.766222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.766222 (E_RNA) where: Base-Base interactions energy: -41.397 where: short stacking energy: -25.746 Base-Backbone interact. energy: 0.020 local terms energy: -66.389250 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: 3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -101.236512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.236512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236512 (E_RNA) where: Base-Base interactions energy: -30.677 where: short stacking energy: -23.656 Base-Backbone interact. energy: -0.385 local terms energy: -70.174600 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -392.013040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.013040 (E_RNA) where: Base-Base interactions energy: -268.164 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.331 local terms energy: -123.518457 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -384.381304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.381304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381304 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.000 local terms energy: -119.319485 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -378.618220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.618220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.618220 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.001 local terms energy: -122.468420 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.931 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -343.703094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.703094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.703094 (E_RNA) where: Base-Base interactions energy: -240.536 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.771 local terms energy: -102.396411 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -364.764428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.764428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.764428 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.587 local terms energy: -105.272049 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -258.545821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545821 (E_RNA) where: Base-Base interactions energy: -158.961 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.268 local terms energy: -99.316564 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -311.470956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.470956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.470956 (E_RNA) where: Base-Base interactions energy: -212.297 where: short stacking energy: -86.235 Base-Backbone interact. energy: -0.546 local terms energy: -98.628375 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -110.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.200839 (E_RNA) where: Base-Base interactions energy: -31.270 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.916 local terms energy: -78.014897 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: 2.026 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -128.740396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.740396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.740396 (E_RNA) where: Base-Base interactions energy: -53.677 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.134 local terms energy: -74.929470 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -115.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.477249 (E_RNA) where: Base-Base interactions energy: -48.778 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.420 local terms energy: -66.279766 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -389.371079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.371079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.371079 (E_RNA) where: Base-Base interactions energy: -264.700 where: short stacking energy: -119.765 Base-Backbone interact. energy: 2.910 local terms energy: -127.581111 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.945 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -382.684504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.684504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.684504 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -116.036 Base-Backbone interact. energy: 0.313 local terms energy: -117.311134 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -380.220357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.220357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.220357 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.003 local terms energy: -113.463174 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -362.751852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.751852 (E_RNA) where: Base-Base interactions energy: -250.993 where: short stacking energy: -101.182 Base-Backbone interact. energy: -0.271 local terms energy: -111.488554 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -349.401834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.401834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.401834 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.025 local terms energy: -117.353757 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -281.079240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.079240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.079240 (E_RNA) where: Base-Base interactions energy: -182.148 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.081 local terms energy: -98.849664 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -307.461336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.461336 (E_RNA) where: Base-Base interactions energy: -218.130 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.282 local terms energy: -89.050203 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -111.423144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.423144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.423144 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -29.472 Base-Backbone interact. energy: 1.676 local terms energy: -76.431423 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -117.818623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.818623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.818623 (E_RNA) where: Base-Base interactions energy: -50.748 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.380 local terms energy: -66.690967 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -9.594 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -105.704132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.704132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.704132 (E_RNA) where: Base-Base interactions energy: -41.399 where: short stacking energy: -38.353 Base-Backbone interact. energy: -1.813 local terms energy: -62.491935 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -1.204 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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -400.188414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.188414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.188414 (E_RNA) where: Base-Base interactions energy: -275.607 where: short stacking energy: -124.901 Base-Backbone interact. energy: -0.342 local terms energy: -124.239698 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -383.548206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.548206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.548206 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.000 local terms energy: -119.040446 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.868 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -375.619389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.619389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.619389 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -116.841 Base-Backbone interact. energy: -0.007 local terms energy: -114.668724 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -17.812 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: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -352.000613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.000613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.000613 (E_RNA) where: Base-Base interactions energy: -239.691 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.044 local terms energy: -112.265577 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -319.506837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.506837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.506837 (E_RNA) where: Base-Base interactions energy: -206.121 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.002 local terms energy: -113.383939 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -29.408 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -313.257892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.257892 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -90.001 Base-Backbone interact. energy: 0.323 local terms energy: -97.931976 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -29.760 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -270.405076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.405076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.405076 (E_RNA) where: Base-Base interactions energy: -170.803 where: short stacking energy: -82.705 Base-Backbone interact. energy: -1.446 local terms energy: -98.156274 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -118.576899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.576899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.576899 (E_RNA) where: Base-Base interactions energy: -37.334 where: short stacking energy: -36.580 Base-Backbone interact. energy: -0.131 local terms energy: -81.112466 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -12.110 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: 141 Temperature: 1.300000 Total energy: -128.167228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.167228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.167228 (E_RNA) where: Base-Base interactions energy: -52.439 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.106 local terms energy: -75.622906 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -104.590531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.590531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.590531 (E_RNA) where: Base-Base interactions energy: -38.623 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.405 local terms energy: -65.561896 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -389.042217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.042217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.042217 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.002 local terms energy: -125.930608 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.829 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -387.814557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.814557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.814557 (E_RNA) where: Base-Base interactions energy: -262.479 where: short stacking energy: -117.899 Base-Backbone interact. energy: -0.002 local terms energy: -125.333486 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -373.310163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.310163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.310163 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.083 local terms energy: -127.989075 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -343.339823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339823 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.302 local terms energy: -116.337182 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -321.479470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.479470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.479470 (E_RNA) where: Base-Base interactions energy: -218.234 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.328 local terms energy: -102.917065 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -306.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.247691 (E_RNA) where: Base-Base interactions energy: -199.607 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.758 local terms energy: -105.882647 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.832 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -253.562468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.562468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.562468 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.102 local terms energy: -90.140398 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -135.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.128885 (E_RNA) where: Base-Base interactions energy: -54.124 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.074 local terms energy: -80.930381 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -7.472 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -115.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.593957 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.165 local terms energy: -73.287306 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -126.832139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.832139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.832139 (E_RNA) where: Base-Base interactions energy: -55.868 where: short stacking energy: -38.861 Base-Backbone interact. energy: 1.281 local terms energy: -72.244892 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -395.926166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.926166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.926166 (E_RNA) where: Base-Base interactions energy: -274.254 where: short stacking energy: -126.043 Base-Backbone interact. energy: -0.007 local terms energy: -121.665274 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -385.620155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.620155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.620155 (E_RNA) where: Base-Base interactions energy: -260.811 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.004 local terms energy: -124.805458 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -372.249481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.249481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249481 (E_RNA) where: Base-Base interactions energy: -255.915 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.017 local terms energy: -116.318217 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -341.110497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.110497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.110497 (E_RNA) where: Base-Base interactions energy: -222.066 where: short stacking energy: -105.029 Base-Backbone interact. energy: -1.379 local terms energy: -117.665925 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -299.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.802464 (E_RNA) where: Base-Base interactions energy: -195.074 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.075 local terms energy: -104.653914 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -340.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.233199 (E_RNA) where: Base-Base interactions energy: -233.656 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.005 local terms energy: -106.572684 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -28.623 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: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -271.068647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.068647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.068647 (E_RNA) where: Base-Base interactions energy: -172.599 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.538 local terms energy: -97.931746 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -115.390081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.390081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.390081 (E_RNA) where: Base-Base interactions energy: -37.559 where: short stacking energy: -37.161 Base-Backbone interact. energy: 0.264 local terms energy: -78.094599 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -115.096405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.096405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.096405 (E_RNA) where: Base-Base interactions energy: -51.212 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.749 local terms energy: -63.135818 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: 0.984 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -103.126201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.126201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.126201 (E_RNA) where: Base-Base interactions energy: -28.121 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.284 local terms energy: -74.720826 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -9.619 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: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -404.366535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.366535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.366535 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.093 local terms energy: -129.548542 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.880 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -386.955121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.955121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.955121 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.277 local terms energy: -122.988807 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.030 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -365.500217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500217 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.992 local terms energy: -117.315574 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -350.938882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.938882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.938882 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.081 local terms energy: -117.842037 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -351.768461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.768461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.768461 (E_RNA) where: Base-Base interactions energy: -241.383 where: short stacking energy: -106.080 Base-Backbone interact. energy: -0.462 local terms energy: -109.923451 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -307.964959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.964959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.964959 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.120 local terms energy: -92.800452 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -25.460 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: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -264.262924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.262924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.262924 (E_RNA) where: Base-Base interactions energy: -164.859 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.211 local terms energy: -99.193244 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -22.465 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: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -130.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.088852 (E_RNA) where: Base-Base interactions energy: -54.880 where: short stacking energy: -50.420 Base-Backbone interact. energy: -0.932 local terms energy: -74.277687 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -121.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.548254 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -39.964 Base-Backbone interact. energy: -0.560 local terms energy: -62.782559 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -113.422501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.422501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.422501 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -42.702 Base-Backbone interact. energy: -0.433 local terms energy: -61.899058 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -389.807313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.807313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.807313 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.000 local terms energy: -125.673715 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -383.075787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.075787 (E_RNA) where: Base-Base interactions energy: -262.552 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.423 local terms energy: -120.100912 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -14.962 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -386.317293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317293 (E_RNA) where: Base-Base interactions energy: -257.900 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.001 local terms energy: -128.416131 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -362.899799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.899799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.899799 (E_RNA) where: Base-Base interactions energy: -248.510 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.108 local terms energy: -114.281561 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -325.813213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.813213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813213 (E_RNA) where: Base-Base interactions energy: -215.909 where: short stacking energy: -83.085 Base-Backbone interact. energy: -1.273 local terms energy: -108.631000 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -26.971 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -328.045499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.045499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.045499 (E_RNA) where: Base-Base interactions energy: -219.313 where: short stacking energy: -96.201 Base-Backbone interact. energy: -0.130 local terms energy: -108.603358 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -12.195 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: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -274.612835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.612835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.612835 (E_RNA) where: Base-Base interactions energy: -174.602 where: short stacking energy: -81.784 Base-Backbone interact. energy: 2.121 local terms energy: -102.132711 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -25.692 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: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -119.276232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.276232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.276232 (E_RNA) where: Base-Base interactions energy: -47.374 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.246 local terms energy: -71.656827 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -7.321 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -117.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.377667 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.186 local terms energy: -74.286722 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -114.632223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.632223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.632223 (E_RNA) where: Base-Base interactions energy: -43.322 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.517 local terms energy: -70.792827 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -2.979 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -398.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.689289 (E_RNA) where: Base-Base interactions energy: -278.479 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.683 local terms energy: -119.527822 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -379.105236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.105236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.105236 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -109.922 Base-Backbone interact. energy: -0.521 local terms energy: -121.812280 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -382.686469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.686469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.686469 (E_RNA) where: Base-Base interactions energy: -265.077 where: short stacking energy: -120.840 Base-Backbone interact. energy: 0.411 local terms energy: -118.021078 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -370.754042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.754042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.754042 (E_RNA) where: Base-Base interactions energy: -248.085 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.301 local terms energy: -122.367309 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -20.935 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -316.578792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.578792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578792 (E_RNA) where: Base-Base interactions energy: -219.964 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.212 local terms energy: -96.402957 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -26.098 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -322.870681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.870681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.870681 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.394 local terms energy: -107.198237 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.250 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -259.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.032548 (E_RNA) where: Base-Base interactions energy: -174.954 where: short stacking energy: -82.889 Base-Backbone interact. energy: 0.264 local terms energy: -84.342425 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -122.296642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.296642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.296642 (E_RNA) where: Base-Base interactions energy: -37.081 where: short stacking energy: -34.939 Base-Backbone interact. energy: -0.845 local terms energy: -84.370957 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -110.962533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.962533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.962533 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -26.331 Base-Backbone interact. energy: 0.585 local terms energy: -72.435828 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -101.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345268 (E_RNA) where: Base-Base interactions energy: -34.110 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.648 local terms energy: -66.587588 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -390.697148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.697148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.697148 (E_RNA) where: Base-Base interactions energy: -266.827 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.071 local terms energy: -123.799923 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -18.692 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: 147 Temperature: 0.950000 Total energy: -385.961797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.961797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961797 (E_RNA) where: Base-Base interactions energy: -257.525 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.878 local terms energy: -127.558766 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -379.832229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.832229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.832229 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -107.204 Base-Backbone interact. energy: -0.458 local terms energy: -133.203304 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.984 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -367.149928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.149928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.149928 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -115.378 Base-Backbone interact. energy: -0.027 local terms energy: -112.574811 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -336.307164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.307164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.307164 (E_RNA) where: Base-Base interactions energy: -218.029 where: short stacking energy: -101.721 Base-Backbone interact. energy: -0.859 local terms energy: -117.419035 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -30.219 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -263.867249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.867249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.867249 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.122 local terms energy: -95.008476 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -312.292151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.292151 (E_RNA) where: Base-Base interactions energy: -215.592 where: short stacking energy: -89.910 Base-Backbone interact. energy: 1.306 local terms energy: -98.005833 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -119.514654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.514654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.514654 (E_RNA) where: Base-Base interactions energy: -59.026 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.449 local terms energy: -60.039365 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -112.961801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.961801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.961801 (E_RNA) where: Base-Base interactions energy: -49.146 where: short stacking energy: -42.278 Base-Backbone interact. energy: -0.923 local terms energy: -62.893461 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -105.004354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.004354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.004354 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -27.212 Base-Backbone interact. energy: -0.398 local terms energy: -69.485986 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -389.099197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.099197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.099197 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -114.303 Base-Backbone interact. energy: -0.833 local terms energy: -127.547749 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -383.054686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.054686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054686 (E_RNA) where: Base-Base interactions energy: -255.920 where: short stacking energy: -111.042 Base-Backbone interact. energy: -0.260 local terms energy: -126.874808 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -383.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.147460 (E_RNA) where: Base-Base interactions energy: -252.284 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.005 local terms energy: -130.858386 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -367.195308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.195308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.195308 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.005 local terms energy: -113.589039 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -336.978391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.978391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.978391 (E_RNA) where: Base-Base interactions energy: -229.703 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.152 local terms energy: -107.123549 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -250.905707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.905707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.905707 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -68.867 Base-Backbone interact. energy: -0.488 local terms energy: -93.990319 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -18.631 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -296.805436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.805436 (E_RNA) where: Base-Base interactions energy: -200.574 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.239 local terms energy: -95.992832 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -145.558674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.558674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.558674 (E_RNA) where: Base-Base interactions energy: -64.190 where: short stacking energy: -36.725 Base-Backbone interact. energy: -0.348 local terms energy: -81.021316 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -110.912637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.912637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.912637 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.657 local terms energy: -68.385090 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -111.310003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.310003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.310003 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -30.082 Base-Backbone interact. energy: -1.433 local terms energy: -63.799454 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -396.361069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.361069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.361069 (E_RNA) where: Base-Base interactions energy: -264.846 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.800 local terms energy: -130.714875 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -379.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.650004 (E_RNA) where: Base-Base interactions energy: -258.334 where: short stacking energy: -123.604 Base-Backbone interact. energy: -0.601 local terms energy: -120.715617 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -34.632 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -371.869522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.869522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.869522 (E_RNA) where: Base-Base interactions energy: -250.640 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.005 local terms energy: -121.224600 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.216 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -332.746053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.746053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.746053 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -90.212 Base-Backbone interact. energy: -0.045 local terms energy: -109.002922 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -358.346488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.346488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346488 (E_RNA) where: Base-Base interactions energy: -241.858 where: short stacking energy: -106.835 Base-Backbone interact. energy: -0.001 local terms energy: -116.487586 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -315.893465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.893465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.893465 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -88.882 Base-Backbone interact. energy: -0.159 local terms energy: -110.294154 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -18.849 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -251.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.400314 (E_RNA) where: Base-Base interactions energy: -154.314 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.003 local terms energy: -97.082538 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -166.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.471796 (E_RNA) where: Base-Base interactions energy: -97.203 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.387 local terms energy: -68.882346 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -113.935825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.935825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.935825 (E_RNA) where: Base-Base interactions energy: -32.024 where: short stacking energy: -28.017 Base-Backbone interact. energy: -0.951 local terms energy: -80.960513 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -106.342757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.342757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.342757 (E_RNA) where: Base-Base interactions energy: -33.562 where: short stacking energy: -33.562 Base-Backbone interact. energy: 0.042 local terms energy: -72.822599 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -393.076019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.076019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.076019 (E_RNA) where: Base-Base interactions energy: -266.743 where: short stacking energy: -119.326 Base-Backbone interact. energy: 0.165 local terms energy: -126.497937 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -16.603 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: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -381.270800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.270800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.270800 (E_RNA) where: Base-Base interactions energy: -256.082 where: short stacking energy: -115.034 Base-Backbone interact. energy: -0.702 local terms energy: -124.487195 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -14.181 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -377.864948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.864948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.864948 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -123.642 Base-Backbone interact. energy: 0.412 local terms energy: -110.548281 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -365.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.082528 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -107.152 Base-Backbone interact. energy: -1.229 local terms energy: -112.147824 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -31.136 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -359.739697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.739697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.739697 (E_RNA) where: Base-Base interactions energy: -244.817 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.129 local terms energy: -114.793287 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -317.844195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.844195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.844195 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -82.233 Base-Backbone interact. energy: -0.037 local terms energy: -97.567724 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -249.047379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.047379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.047379 (E_RNA) where: Base-Base interactions energy: -163.120 where: short stacking energy: -77.425 Base-Backbone interact. energy: 1.173 local terms energy: -87.099631 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -193.038143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.038143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.038143 (E_RNA) where: Base-Base interactions energy: -108.159 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.127 local terms energy: -84.752292 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -114.320976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.320976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.320976 (E_RNA) where: Base-Base interactions energy: -40.228 where: short stacking energy: -39.426 Base-Backbone interact. energy: 2.118 local terms energy: -76.210545 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -18.863 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -113.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.268221 (E_RNA) where: Base-Base interactions energy: -59.170 where: short stacking energy: -28.749 Base-Backbone interact. energy: -2.842 local terms energy: -51.256791 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: 4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -400.794167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.794167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.794167 (E_RNA) where: Base-Base interactions energy: -272.350 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.438 local terms energy: -128.006047 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -384.426659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.426659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.426659 (E_RNA) where: Base-Base interactions energy: -260.382 where: short stacking energy: -107.423 Base-Backbone interact. energy: -0.011 local terms energy: -124.032920 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -34.798 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -386.472664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.472664 (E_RNA) where: Base-Base interactions energy: -262.342 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.734 local terms energy: -123.396753 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -34.433 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: 151 Temperature: 1.050000 Total energy: -374.254301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.254301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.254301 (E_RNA) where: Base-Base interactions energy: -250.345 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.288 local terms energy: -123.621772 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -332.744912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.744912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.744912 (E_RNA) where: Base-Base interactions energy: -227.914 where: short stacking energy: -93.851 Base-Backbone interact. energy: -1.212 local terms energy: -103.618633 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -321.334140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.334140 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.231 local terms energy: -108.656356 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -28.037 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -254.823251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.823251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.823251 (E_RNA) where: Base-Base interactions energy: -164.278 where: short stacking energy: -77.255 Base-Backbone interact. energy: -1.227 local terms energy: -89.317854 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -188.725739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.725739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.725739 (E_RNA) where: Base-Base interactions energy: -109.443 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.901 local terms energy: -78.381620 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -112.563446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.563446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.563446 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -32.687 Base-Backbone interact. energy: -0.094 local terms energy: -72.547370 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -16.293 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -107.754556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.754556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.754556 (E_RNA) where: Base-Base interactions energy: -44.815 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.351 local terms energy: -62.587961 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -10.818 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -395.982041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.982041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982041 (E_RNA) where: Base-Base interactions energy: -270.116 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.115 local terms energy: -125.750620 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.382 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -380.809953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809953 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.203 local terms energy: -124.757079 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -371.779735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.779735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.779735 (E_RNA) where: Base-Base interactions energy: -246.367 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.001 local terms energy: -125.411844 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -373.212875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.212875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.212875 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.011 local terms energy: -117.219834 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -322.312550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.312550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312550 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.211 local terms energy: -106.296411 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -309.503738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503738 (E_RNA) where: Base-Base interactions energy: -210.871 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.258 local terms energy: -98.375312 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -204.119866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.119866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.119866 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -58.178 Base-Backbone interact. energy: 1.130 local terms energy: -82.143851 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -244.592189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.592189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592189 (E_RNA) where: Base-Base interactions energy: -154.797 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.335 local terms energy: -89.459924 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -115.904755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904755 (E_RNA) where: Base-Base interactions energy: -48.259 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.220 local terms energy: -67.425616 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -113.089177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.089177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.089177 (E_RNA) where: Base-Base interactions energy: -51.305 where: short stacking energy: -29.214 Base-Backbone interact. energy: -0.377 local terms energy: -61.406991 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.608 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -385.381896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.381896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.381896 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -119.880 Base-Backbone interact. energy: 0.721 local terms energy: -130.405667 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -383.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359473 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -124.255 Base-Backbone interact. energy: -0.317 local terms energy: -123.416782 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -382.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.904536 (E_RNA) where: Base-Base interactions energy: -259.845 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.009 local terms energy: -123.050823 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.561 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -348.344030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.344030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.344030 (E_RNA) where: Base-Base interactions energy: -233.924 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.154 local terms energy: -114.266817 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -364.259512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.259512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.259512 (E_RNA) where: Base-Base interactions energy: -243.291 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.062 local terms energy: -120.906515 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -323.529400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.529400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.529400 (E_RNA) where: Base-Base interactions energy: -224.447 where: short stacking energy: -89.322 Base-Backbone interact. energy: -1.029 local terms energy: -98.052827 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -174.560299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.560299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.560299 (E_RNA) where: Base-Base interactions energy: -91.240 where: short stacking energy: -45.183 Base-Backbone interact. energy: -0.358 local terms energy: -82.962564 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -265.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.528531 (E_RNA) where: Base-Base interactions energy: -167.962 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.225 local terms energy: -97.341884 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -21.086 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -124.176486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.176486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.176486 (E_RNA) where: Base-Base interactions energy: -59.891 where: short stacking energy: -47.499 Base-Backbone interact. energy: -0.135 local terms energy: -64.151018 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -10.729 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -114.689270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.689270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.689270 (E_RNA) where: Base-Base interactions energy: -33.159 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.035 local terms energy: -81.494887 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -377.683775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.683775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.683775 (E_RNA) where: Base-Base interactions energy: -259.734 where: short stacking energy: -116.849 Base-Backbone interact. energy: 0.843 local terms energy: -118.791873 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -372.071774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.071774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.071774 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.284 local terms energy: -118.771348 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -360.985349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.985349 (E_RNA) where: Base-Base interactions energy: -250.384 where: short stacking energy: -106.502 Base-Backbone interact. energy: -0.036 local terms energy: -110.564779 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -366.059451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.059451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.059451 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.367 local terms energy: -119.506392 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -360.752232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.752232 (E_RNA) where: Base-Base interactions energy: -245.924 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.547 local terms energy: -114.281576 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -323.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.925148 (E_RNA) where: Base-Base interactions energy: -223.974 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.781 local terms energy: -99.170483 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -281.010673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.010673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.010673 (E_RNA) where: Base-Base interactions energy: -186.892 where: short stacking energy: -101.744 Base-Backbone interact. energy: -0.023 local terms energy: -94.095760 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -26.742 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -144.418029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.418029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.418029 (E_RNA) where: Base-Base interactions energy: -69.015 where: short stacking energy: -46.350 Base-Backbone interact. energy: -0.597 local terms energy: -74.806706 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -10.603 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -129.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.237048 (E_RNA) where: Base-Base interactions energy: -52.252 where: short stacking energy: -52.252 Base-Backbone interact. energy: -0.144 local terms energy: -76.840658 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -105.307463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.307463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.307463 (E_RNA) where: Base-Base interactions energy: -37.282 where: short stacking energy: -33.756 Base-Backbone interact. energy: 0.192 local terms energy: -68.217087 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -2.794 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: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -388.778469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.778469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.778469 (E_RNA) where: Base-Base interactions energy: -266.540 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.011 local terms energy: -122.227783 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -374.231785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.231785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.231785 (E_RNA) where: Base-Base interactions energy: -252.633 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.231 local terms energy: -121.367896 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -377.381502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381502 (E_RNA) where: Base-Base interactions energy: -265.795 where: short stacking energy: -114.310 Base-Backbone interact. energy: -0.022 local terms energy: -111.564546 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -30.757 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -373.389303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.389303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.389303 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.129 local terms energy: -118.777709 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -362.009936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.009936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.009936 (E_RNA) where: Base-Base interactions energy: -248.224 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.996 local terms energy: -112.789954 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -279.448578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.448578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.448578 (E_RNA) where: Base-Base interactions energy: -178.818 where: short stacking energy: -79.581 Base-Backbone interact. energy: -0.596 local terms energy: -100.034545 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -295.096361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.096361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.096361 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.241 local terms energy: -95.677345 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.913 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -135.754370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.754370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.754370 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -48.618 Base-Backbone interact. energy: -0.469 local terms energy: -86.666478 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -115.595163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.595163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595163 (E_RNA) where: Base-Base interactions energy: -41.339 where: short stacking energy: -42.039 Base-Backbone interact. energy: -0.269 local terms energy: -73.987333 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -109.266261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.266261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.266261 (E_RNA) where: Base-Base interactions energy: -41.349 where: short stacking energy: -38.076 Base-Backbone interact. energy: -0.280 local terms energy: -67.637185 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -5.193 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -390.870869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870869 (E_RNA) where: Base-Base interactions energy: -272.294 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.797 local terms energy: -117.780040 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -361.028186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.028186 (E_RNA) where: Base-Base interactions energy: -242.263 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.266 local terms energy: -118.499716 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.645 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -374.722279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.722279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.722279 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.002 local terms energy: -116.738864 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.989 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -364.054649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.054649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.054649 (E_RNA) where: Base-Base interactions energy: -240.697 where: short stacking energy: -106.995 Base-Backbone interact. energy: 1.204 local terms energy: -124.561988 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -288.306284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.306284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.306284 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.836 local terms energy: -98.200569 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -350.419599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.419599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.419599 (E_RNA) where: Base-Base interactions energy: -232.800 where: short stacking energy: -106.350 Base-Backbone interact. energy: -0.110 local terms energy: -117.509619 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -313.301881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.301881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.301881 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -88.863 Base-Backbone interact. energy: -0.454 local terms energy: -93.042583 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -121.935615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.935615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.935615 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.559 local terms energy: -74.356683 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -111.445734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.445734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.445734 (E_RNA) where: Base-Base interactions energy: -46.020 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.742 local terms energy: -64.683524 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -96.399598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.399598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.399598 (E_RNA) where: Base-Base interactions energy: -40.691 where: short stacking energy: -17.419 Base-Backbone interact. energy: -0.345 local terms energy: -55.363291 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: 10.020 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: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -396.727594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.727594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.727594 (E_RNA) where: Base-Base interactions energy: -266.288 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.091 local terms energy: -130.348526 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.228 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -394.821942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821942 (E_RNA) where: Base-Base interactions energy: -275.510 where: short stacking energy: -123.753 Base-Backbone interact. energy: -0.305 local terms energy: -119.007198 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.350 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -352.018721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.018721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.018721 (E_RNA) where: Base-Base interactions energy: -247.842 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.033 local terms energy: -104.143703 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -371.512877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.512877 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -106.880 Base-Backbone interact. energy: -0.649 local terms energy: -113.290894 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.203 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: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -301.045881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.045881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.045881 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.263 local terms energy: -97.808743 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -323.601094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.601094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.601094 (E_RNA) where: Base-Base interactions energy: -211.778 where: short stacking energy: -98.852 Base-Backbone interact. energy: -0.006 local terms energy: -111.817477 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -344.317256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.317256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.317256 (E_RNA) where: Base-Base interactions energy: -231.472 where: short stacking energy: -101.989 Base-Backbone interact. energy: -0.206 local terms energy: -112.639303 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -121.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.149620 (E_RNA) where: Base-Base interactions energy: -55.296 where: short stacking energy: -45.284 Base-Backbone interact. energy: -0.814 local terms energy: -65.040085 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.094 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -114.136098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.136098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.136098 (E_RNA) where: Base-Base interactions energy: -38.619 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.816 local terms energy: -74.700573 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -111.162352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.162352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.162352 (E_RNA) where: Base-Base interactions energy: -42.845 where: short stacking energy: -40.282 Base-Backbone interact. energy: -0.378 local terms energy: -67.939831 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -389.244428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.244428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.244428 (E_RNA) where: Base-Base interactions energy: -261.490 where: short stacking energy: -115.761 Base-Backbone interact. energy: -2.530 local terms energy: -125.224219 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -386.255020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.255020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255020 (E_RNA) where: Base-Base interactions energy: -259.464 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.165 local terms energy: -126.625966 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -20.384 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -368.992563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.992563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.992563 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.645 local terms energy: -119.129005 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.044 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -351.493640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.493640 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.036 local terms energy: -107.423041 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -29.973 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -321.792840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.792840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.792840 (E_RNA) where: Base-Base interactions energy: -222.269 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.497 local terms energy: -99.026605 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.142 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -263.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.748544 (E_RNA) where: Base-Base interactions energy: -167.643 where: short stacking energy: -81.517 Base-Backbone interact. energy: -1.026 local terms energy: -95.079325 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -17.017 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -340.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.825606 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.406 local terms energy: -110.251170 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -123.356808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.356808 (E_RNA) where: Base-Base interactions energy: -34.321 where: short stacking energy: -34.025 Base-Backbone interact. energy: -0.268 local terms energy: -88.768106 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -105.039921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.039921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.039921 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.405 local terms energy: -63.982350 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -104.850894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.850894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850894 (E_RNA) where: Base-Base interactions energy: -39.758 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.106 local terms energy: -64.986696 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: 1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -394.715944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.715944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.715944 (E_RNA) where: Base-Base interactions energy: -266.851 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.041 local terms energy: -127.824137 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -383.526399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.526399 (E_RNA) where: Base-Base interactions energy: -255.444 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.077 local terms energy: -128.006119 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -35.217 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -381.516343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.516343 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.297 local terms energy: -125.025533 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -18.494 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -338.409463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.409463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409463 (E_RNA) where: Base-Base interactions energy: -236.524 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.115 local terms energy: -101.770919 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -329.996061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.996061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.996061 (E_RNA) where: Base-Base interactions energy: -224.194 where: short stacking energy: -85.367 Base-Backbone interact. energy: 0.581 local terms energy: -106.382284 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -350.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.209592 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.205 local terms energy: -102.736953 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -255.358927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.358927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.358927 (E_RNA) where: Base-Base interactions energy: -165.558 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.537 local terms energy: -89.263625 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -21.908 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: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -133.692511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.692511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.692511 (E_RNA) where: Base-Base interactions energy: -49.810 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.223 local terms energy: -83.659362 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -108.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.628361 (E_RNA) where: Base-Base interactions energy: -32.508 where: short stacking energy: -32.508 Base-Backbone interact. energy: -0.241 local terms energy: -75.879565 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 3.270 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -111.125695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.125695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.125695 (E_RNA) where: Base-Base interactions energy: -50.293 where: short stacking energy: -28.549 Base-Backbone interact. energy: -0.116 local terms energy: -60.716402 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: 5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -392.603717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.603717 (E_RNA) where: Base-Base interactions energy: -259.727 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.020 local terms energy: -132.857630 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -37.759 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -393.936689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.936689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936689 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.610 local terms energy: -128.540139 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -37.082 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -380.425391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.425391 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.103 local terms energy: -117.633515 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -343.165164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.165164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.165164 (E_RNA) where: Base-Base interactions energy: -228.921 where: short stacking energy: -103.693 Base-Backbone interact. energy: 0.245 local terms energy: -114.489641 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.888 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: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -350.281789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.281789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.281789 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.672 local terms energy: -111.521348 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -15.411 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -324.518762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.518762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.518762 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.164 local terms energy: -96.288011 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -22.274 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -272.240593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.240593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.240593 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -76.406 Base-Backbone interact. energy: -0.286 local terms energy: -95.296490 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -121.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.019405 (E_RNA) where: Base-Base interactions energy: -51.213 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.243 local terms energy: -69.563763 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -112.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.861092 (E_RNA) where: Base-Base interactions energy: -53.914 where: short stacking energy: -26.592 Base-Backbone interact. energy: 0.330 local terms energy: -59.277184 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -114.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.519606 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -40.671 Base-Backbone interact. energy: 1.158 local terms energy: -72.562416 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -385.308489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.308489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.308489 (E_RNA) where: Base-Base interactions energy: -261.944 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.003 local terms energy: -123.361493 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -384.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574539 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.002 local terms energy: -120.086579 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -385.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.934008 (E_RNA) where: Base-Base interactions energy: -266.873 where: short stacking energy: -116.556 Base-Backbone interact. energy: -1.105 local terms energy: -117.956002 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -375.022961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.022961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.022961 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.095 local terms energy: -122.261128 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -342.033225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.033225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.033225 (E_RNA) where: Base-Base interactions energy: -224.792 where: short stacking energy: -95.333 Base-Backbone interact. energy: -0.246 local terms energy: -116.994588 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -333.725787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.725787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.725787 (E_RNA) where: Base-Base interactions energy: -228.868 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.078 local terms energy: -104.779982 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -264.284888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.284888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.284888 (E_RNA) where: Base-Base interactions energy: -165.242 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.062 local terms energy: -98.980660 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -118.973257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.973257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.973257 (E_RNA) where: Base-Base interactions energy: -42.881 where: short stacking energy: -40.533 Base-Backbone interact. energy: -1.181 local terms energy: -74.911249 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -15.340 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: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -123.369253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.369253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.369253 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -41.206 Base-Backbone interact. energy: -0.277 local terms energy: -64.372580 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -117.241908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.241908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.241908 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -39.198 Base-Backbone interact. energy: -0.232 local terms energy: -69.220382 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -3.561 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -394.626614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.626614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.626614 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.582 local terms energy: -120.908920 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -397.354946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.354946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.354946 (E_RNA) where: Base-Base interactions energy: -269.432 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.095 local terms energy: -127.828194 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -384.036726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.036726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.036726 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.003 local terms energy: -126.200239 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.859 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -368.256087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.256087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.256087 (E_RNA) where: Base-Base interactions energy: -258.333 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.652 local terms energy: -109.270656 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.548 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: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -312.456543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.456543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.456543 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.893 local terms energy: -93.180568 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -316.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.322019 (E_RNA) where: Base-Base interactions energy: -218.741 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.056 local terms energy: -97.524988 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -245.729777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.729777 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.063 local terms energy: -94.269883 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -23.579 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -133.652871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.652871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.652871 (E_RNA) where: Base-Base interactions energy: -57.052 where: short stacking energy: -44.087 Base-Backbone interact. energy: -0.575 local terms energy: -76.025564 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -113.425518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.425518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.425518 (E_RNA) where: Base-Base interactions energy: -49.673 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.401 local terms energy: -63.351908 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -6.510 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -118.656258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.656258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.656258 (E_RNA) where: Base-Base interactions energy: -43.618 where: short stacking energy: -30.229 Base-Backbone interact. energy: -0.464 local terms energy: -74.574130 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -397.063200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.063200 (E_RNA) where: Base-Base interactions energy: -274.336 where: short stacking energy: -124.557 Base-Backbone interact. energy: -0.022 local terms energy: -122.704797 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -396.648883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.648883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.648883 (E_RNA) where: Base-Base interactions energy: -272.122 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.498 local terms energy: -124.028873 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -382.448260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.448260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.448260 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.070 local terms energy: -120.253405 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -385.367905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.367905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.367905 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -110.914 Base-Backbone interact. energy: -0.627 local terms energy: -130.621125 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -339.522866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.522866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.522866 (E_RNA) where: Base-Base interactions energy: -229.644 where: short stacking energy: -89.063 Base-Backbone interact. energy: -0.876 local terms energy: -109.002922 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -320.306641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.306641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.306641 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.259 local terms energy: -111.918199 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -219.372602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.372602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.372602 (E_RNA) where: Base-Base interactions energy: -127.808 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.090 local terms energy: -91.474109 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.422 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -158.829038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.829038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.829038 (E_RNA) where: Base-Base interactions energy: -83.423 where: short stacking energy: -44.111 Base-Backbone interact. energy: 1.099 local terms energy: -76.505301 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -4.302 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -119.359601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.359601 (E_RNA) where: Base-Base interactions energy: -50.132 where: short stacking energy: -50.132 Base-Backbone interact. energy: -0.121 local terms energy: -69.106445 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -104.754466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.754466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.754466 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -35.391 Base-Backbone interact. energy: -0.375 local terms energy: -64.330983 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: 4.247 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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -389.433427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.433427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.433427 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.838 local terms energy: -125.371010 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -375.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.758307 (E_RNA) where: Base-Base interactions energy: -257.381 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.132 local terms energy: -118.244622 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -374.265440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.265440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.265440 (E_RNA) where: Base-Base interactions energy: -255.698 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.599 local terms energy: -117.968179 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -35.519 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -386.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026926 (E_RNA) where: Base-Base interactions energy: -261.192 where: short stacking energy: -125.665 Base-Backbone interact. energy: -0.301 local terms energy: -124.533657 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -337.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.299838 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -93.734 Base-Backbone interact. energy: -0.024 local terms energy: -114.857038 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -331.026774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.026774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.026774 (E_RNA) where: Base-Base interactions energy: -226.966 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.627 local terms energy: -103.433693 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -29.104 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -216.535495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535495 (E_RNA) where: Base-Base interactions energy: -130.291 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.299 local terms energy: -85.946260 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -9.280 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -203.758450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.758450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.758450 (E_RNA) where: Base-Base interactions energy: -116.069 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.252 local terms energy: -87.437582 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -13.666 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -121.992660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.992660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.992660 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.242 local terms energy: -78.786559 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -109.494156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.494156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.494156 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.242 local terms energy: -70.548409 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -389.782365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.782365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.782365 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.045 local terms energy: -125.976885 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -393.399509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.399509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.399509 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.131 local terms energy: -122.168382 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -374.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851862 (E_RNA) where: Base-Base interactions energy: -257.958 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.106 local terms energy: -116.787378 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -366.378127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.378127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378127 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.450 local terms energy: -112.810407 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -338.003034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.003034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.003034 (E_RNA) where: Base-Base interactions energy: -227.548 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.019 local terms energy: -110.435337 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -324.788620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788620 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -89.717 Base-Backbone interact. energy: 0.714 local terms energy: -96.511760 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -196.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.678605 (E_RNA) where: Base-Base interactions energy: -120.111 where: short stacking energy: -55.460 Base-Backbone interact. energy: -0.082 local terms energy: -76.485330 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -184.105586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.105586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.105586 (E_RNA) where: Base-Base interactions energy: -103.599 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.526 local terms energy: -79.980916 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -141.770577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.770577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.770577 (E_RNA) where: Base-Base interactions energy: -60.001 where: short stacking energy: -27.854 Base-Backbone interact. energy: 0.728 local terms energy: -82.497841 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: 2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -102.833200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.833200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.833200 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -22.580 Base-Backbone interact. energy: -0.769 local terms energy: -68.429702 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -10.340 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -400.044559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.044559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.044559 (E_RNA) where: Base-Base interactions energy: -274.281 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.005 local terms energy: -125.758827 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -379.330250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.330250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.330250 (E_RNA) where: Base-Base interactions energy: -248.827 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.276 local terms energy: -130.228052 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -20.758 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -368.280932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.280932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.280932 (E_RNA) where: Base-Base interactions energy: -255.761 where: short stacking energy: -104.610 Base-Backbone interact. energy: 0.194 local terms energy: -112.714464 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -373.644371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.644371 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -115.339 Base-Backbone interact. energy: -0.094 local terms energy: -119.353368 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -336.580658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.580658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.580658 (E_RNA) where: Base-Base interactions energy: -221.330 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.663 local terms energy: -114.587734 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -327.023095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.023095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.023095 (E_RNA) where: Base-Base interactions energy: -227.558 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.173 local terms energy: -99.291436 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -194.328830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.328830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.328830 (E_RNA) where: Base-Base interactions energy: -118.072 where: short stacking energy: -58.821 Base-Backbone interact. energy: 3.047 local terms energy: -79.303456 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -178.732332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.732332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.732332 (E_RNA) where: Base-Base interactions energy: -100.187 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.263 local terms energy: -78.282133 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -122.651023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.651023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.651023 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.970 local terms energy: -77.097300 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -98.804518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.804518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.804518 (E_RNA) where: Base-Base interactions energy: -21.940 where: short stacking energy: -21.390 Base-Backbone interact. energy: -0.559 local terms energy: -76.306406 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -11.796 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -389.667201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667201 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.079 local terms energy: -122.463379 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -37.356 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -388.453131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.453131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.453131 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -120.551 Base-Backbone interact. energy: -0.013 local terms energy: -121.142360 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -388.039827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.039827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039827 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -122.418 Base-Backbone interact. energy: -0.009 local terms energy: -126.676179 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -367.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.611447 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.024 local terms energy: -118.243560 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -17.989 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -315.320267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.320267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.320267 (E_RNA) where: Base-Base interactions energy: -217.794 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.059 local terms energy: -97.466876 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -10.157 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -329.215397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.215397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.215397 (E_RNA) where: Base-Base interactions energy: -233.077 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.299 local terms energy: -95.838841 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -177.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.680667 (E_RNA) where: Base-Base interactions energy: -97.083 where: short stacking energy: -43.830 Base-Backbone interact. energy: -0.679 local terms energy: -79.918309 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -10.513 flat angles P-C4'-P energy: -19.302 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -121.418788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.418788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.418788 (E_RNA) where: Base-Base interactions energy: -57.422 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.877 local terms energy: -63.120149 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -189.221783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.221783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.221783 (E_RNA) where: Base-Base interactions energy: -108.089 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.064 local terms energy: -81.068701 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -110.522724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522724 (E_RNA) where: Base-Base interactions energy: -29.830 where: short stacking energy: -24.617 Base-Backbone interact. energy: -0.272 local terms energy: -80.420659 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -15.484 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -390.385947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.385947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.385947 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.032 local terms energy: -122.011506 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -36.156 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -387.542795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.542795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.542795 (E_RNA) where: Base-Base interactions energy: -265.329 where: short stacking energy: -112.430 Base-Backbone interact. energy: -0.583 local terms energy: -121.630953 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -370.274446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.274446 (E_RNA) where: Base-Base interactions energy: -252.348 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.164 local terms energy: -117.761547 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -370.261411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.261411 (E_RNA) where: Base-Base interactions energy: -247.832 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.001 local terms energy: -122.428627 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -332.765266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.765266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.765266 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.059 local terms energy: -103.647532 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -317.867921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.867921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.867921 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -87.638 Base-Backbone interact. energy: -0.976 local terms energy: -98.489998 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -182.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.885344 (E_RNA) where: Base-Base interactions energy: -96.705 where: short stacking energy: -66.817 Base-Backbone interact. energy: -0.787 local terms energy: -85.393500 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -124.403093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.403093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.403093 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.185 local terms energy: -73.015722 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -175.111217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.111217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.111217 (E_RNA) where: Base-Base interactions energy: -107.869 where: short stacking energy: -49.911 Base-Backbone interact. energy: 1.280 local terms energy: -68.521954 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -116.054384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.054384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.054384 (E_RNA) where: Base-Base interactions energy: -63.853 where: short stacking energy: -33.601 Base-Backbone interact. energy: 5.933 local terms energy: -58.134311 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: 5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -380.468829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468829 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.080 local terms energy: -126.421025 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -378.528194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.528194 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -114.020 Base-Backbone interact. energy: -0.041 local terms energy: -123.598538 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.639 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -364.596936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.596936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.596936 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.223 local terms energy: -113.845050 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -368.669876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.669876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.669876 (E_RNA) where: Base-Base interactions energy: -254.535 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.742 local terms energy: -113.393327 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -348.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.081037 (E_RNA) where: Base-Base interactions energy: -245.806 where: short stacking energy: -95.652 Base-Backbone interact. energy: 1.375 local terms energy: -103.649548 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -309.759014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.759014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.759014 (E_RNA) where: Base-Base interactions energy: -211.390 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.180 local terms energy: -98.189277 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -25.173 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -155.649590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.649590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.649590 (E_RNA) where: Base-Base interactions energy: -75.102 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.637 local terms energy: -79.910502 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -9.544 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -192.736796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.736796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.736796 (E_RNA) where: Base-Base interactions energy: -97.656 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.961 local terms energy: -94.120505 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -9.318 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -107.956120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.956120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.956120 (E_RNA) where: Base-Base interactions energy: -40.728 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.110 local terms energy: -67.118170 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -5.585 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -101.572612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.572612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.572612 (E_RNA) where: Base-Base interactions energy: -27.573 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.733 local terms energy: -73.266652 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -394.259416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.259416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259416 (E_RNA) where: Base-Base interactions energy: -269.659 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.925 local terms energy: -123.675750 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -389.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.407360 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -117.493 Base-Backbone interact. energy: -1.000 local terms energy: -125.713715 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -379.002388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.002388 (E_RNA) where: Base-Base interactions energy: -267.145 where: short stacking energy: -115.472 Base-Backbone interact. energy: -1.731 local terms energy: -110.126229 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.110 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -372.725245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.725245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725245 (E_RNA) where: Base-Base interactions energy: -250.962 where: short stacking energy: -110.075 Base-Backbone interact. energy: 0.161 local terms energy: -121.924737 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -32.469 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -330.772744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.772744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.772744 (E_RNA) where: Base-Base interactions energy: -225.737 where: short stacking energy: -95.687 Base-Backbone interact. energy: -0.108 local terms energy: -104.927723 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -337.785419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.785419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.785419 (E_RNA) where: Base-Base interactions energy: -238.197 where: short stacking energy: -90.980 Base-Backbone interact. energy: 3.273 local terms energy: -102.861141 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -12.597 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -178.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.111418 (E_RNA) where: Base-Base interactions energy: -93.055 where: short stacking energy: -54.974 Base-Backbone interact. energy: -0.004 local terms energy: -85.052346 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -11.033 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -134.017521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.017521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.017521 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -34.469 Base-Backbone interact. energy: -0.537 local terms energy: -65.169463 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -15.275 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -110.312646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.312646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.312646 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -29.471 Base-Backbone interact. energy: 0.143 local terms energy: -65.534010 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -101.981305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.981305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.981305 (E_RNA) where: Base-Base interactions energy: -29.595 where: short stacking energy: -26.974 Base-Backbone interact. energy: -0.385 local terms energy: -72.001168 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -394.813593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.813593 (E_RNA) where: Base-Base interactions energy: -270.805 where: short stacking energy: -114.418 Base-Backbone interact. energy: -1.461 local terms energy: -122.547927 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -385.705841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.705841 (E_RNA) where: Base-Base interactions energy: -265.699 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.023 local terms energy: -119.983740 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -372.882037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.882037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.882037 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -110.093 Base-Backbone interact. energy: -0.390 local terms energy: -113.159102 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -370.744431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.744431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.744431 (E_RNA) where: Base-Base interactions energy: -252.574 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.510 local terms energy: -117.660894 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -339.480042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.480042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.480042 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.340 local terms energy: -96.642212 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -321.893581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.893581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.893581 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.242 local terms energy: -104.420098 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -210.708338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708338 (E_RNA) where: Base-Base interactions energy: -135.805 where: short stacking energy: -56.732 Base-Backbone interact. energy: 3.273 local terms energy: -78.176633 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -126.818259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.818259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.818259 (E_RNA) where: Base-Base interactions energy: -55.750 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.113 local terms energy: -70.955426 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -117.229160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.229160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.229160 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -39.039 Base-Backbone interact. energy: -0.033 local terms energy: -74.350368 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -105.537963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.537963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.537963 (E_RNA) where: Base-Base interactions energy: -41.996 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.871 local terms energy: -62.671605 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -397.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.249945 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.005 local terms energy: -129.536471 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -383.314888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.314888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314888 (E_RNA) where: Base-Base interactions energy: -260.432 where: short stacking energy: -112.988 Base-Backbone interact. energy: -1.049 local terms energy: -121.833351 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -386.037855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.037855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.037855 (E_RNA) where: Base-Base interactions energy: -262.072 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.284 local terms energy: -123.681935 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -38.798 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -370.950249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950249 (E_RNA) where: Base-Base interactions energy: -257.370 where: short stacking energy: -113.222 Base-Backbone interact. energy: -0.072 local terms energy: -113.508073 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -324.996043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.996043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.996043 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -92.229 Base-Backbone interact. energy: -0.332 local terms energy: -107.504271 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -328.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.186052 (E_RNA) where: Base-Base interactions energy: -216.293 where: short stacking energy: -92.287 Base-Backbone interact. energy: -1.080 local terms energy: -110.813081 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -14.187 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -201.138144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.138144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.138144 (E_RNA) where: Base-Base interactions energy: -113.222 where: short stacking energy: -54.584 Base-Backbone interact. energy: -0.269 local terms energy: -87.646258 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -5.168 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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -123.545606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.545606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.545606 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -51.541 Base-Backbone interact. energy: 0.883 local terms energy: -68.496628 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -115.508234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.508234 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.037 local terms energy: -76.671192 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -14.435 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -104.773462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.773462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.773462 (E_RNA) where: Base-Base interactions energy: -43.513 where: short stacking energy: -31.490 Base-Backbone interact. energy: 0.503 local terms energy: -61.762932 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -395.868730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.868730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.868730 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.011 local terms energy: -129.996214 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -21.393 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -382.417161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.417161 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.006 local terms energy: -112.858650 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -382.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.645106 (E_RNA) where: Base-Base interactions energy: -252.088 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.001 local terms energy: -130.555474 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -370.733751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.733751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.733751 (E_RNA) where: Base-Base interactions energy: -249.105 where: short stacking energy: -110.246 Base-Backbone interact. energy: -0.043 local terms energy: -121.585418 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -335.465068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.465068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.465068 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.085 local terms energy: -106.227173 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -324.918320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.918320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.918320 (E_RNA) where: Base-Base interactions energy: -227.847 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.225 local terms energy: -96.846232 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -184.127498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.127498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.127498 (E_RNA) where: Base-Base interactions energy: -113.775 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.337 local terms energy: -70.015706 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -130.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.351422 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.028 local terms energy: -81.116557 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -116.210137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.210137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.210137 (E_RNA) where: Base-Base interactions energy: -58.213 where: short stacking energy: -52.484 Base-Backbone interact. energy: -0.503 local terms energy: -57.494236 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -126.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.693405 (E_RNA) where: Base-Base interactions energy: -49.413 where: short stacking energy: -25.423 Base-Backbone interact. energy: 0.393 local terms energy: -77.673569 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -390.773681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.773681 (E_RNA) where: Base-Base interactions energy: -263.053 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.280 local terms energy: -127.440430 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -391.923130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.923130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.923130 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.224 local terms energy: -117.882873 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -384.163391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.163391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.163391 (E_RNA) where: Base-Base interactions energy: -256.727 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.486 local terms energy: -126.950144 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -372.754664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.754664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.754664 (E_RNA) where: Base-Base interactions energy: -255.361 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.007 local terms energy: -117.386510 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -324.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.512004 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.400 local terms energy: -97.781995 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -27.012 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -326.054327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.054327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.054327 (E_RNA) where: Base-Base interactions energy: -223.316 where: short stacking energy: -97.733 Base-Backbone interact. energy: -0.140 local terms energy: -102.599267 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -123.725484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.725484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.725484 (E_RNA) where: Base-Base interactions energy: -44.710 where: short stacking energy: -41.584 Base-Backbone interact. energy: -0.191 local terms energy: -78.824306 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -173.697643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.697643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.697643 (E_RNA) where: Base-Base interactions energy: -99.181 where: short stacking energy: -56.040 Base-Backbone interact. energy: -0.845 local terms energy: -73.672089 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -124.902374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.902374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.902374 (E_RNA) where: Base-Base interactions energy: -44.065 where: short stacking energy: -35.888 Base-Backbone interact. energy: -0.132 local terms energy: -80.704822 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -128.558480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.558480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.558480 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.114 local terms energy: -66.450226 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -396.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019437 (E_RNA) where: Base-Base interactions energy: -266.051 where: short stacking energy: -120.227 Base-Backbone interact. energy: 0.054 local terms energy: -130.021766 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -377.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.386040 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.002 local terms energy: -126.475060 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.613 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -383.264018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.264018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.264018 (E_RNA) where: Base-Base interactions energy: -256.043 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.046 local terms energy: -127.175775 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -380.650619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.650619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.650619 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -120.312 Base-Backbone interact. energy: -1.138 local terms energy: -122.441931 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -39.440 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -337.679008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.679008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.679008 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.064 local terms energy: -109.650102 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -316.928790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928790 (E_RNA) where: Base-Base interactions energy: -215.840 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.151 local terms energy: -100.938360 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -130.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.798299 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -26.130 Base-Backbone interact. energy: -0.381 local terms energy: -82.288490 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -139.073239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.073239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.073239 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -50.241 Base-Backbone interact. energy: -0.826 local terms energy: -75.899885 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -149.894637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.894637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894637 (E_RNA) where: Base-Base interactions energy: -89.505 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.336 local terms energy: -60.053626 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -11.803 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -120.338129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.338129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.338129 (E_RNA) where: Base-Base interactions energy: -45.640 where: short stacking energy: -22.483 Base-Backbone interact. energy: -0.107 local terms energy: -74.591382 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -385.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.200691 (E_RNA) where: Base-Base interactions energy: -256.392 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.213 local terms energy: -128.596216 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -39.894 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -386.426518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.426518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.426518 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -104.574 Base-Backbone interact. energy: -0.018 local terms energy: -134.291189 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -381.749974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.749974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.749974 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.072 local terms energy: -116.079541 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -376.542744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.542744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.542744 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -119.326 Base-Backbone interact. energy: -1.099 local terms energy: -119.030632 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -18.983 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -339.434112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.434112 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.093 local terms energy: -109.172916 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -299.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.535525 (E_RNA) where: Base-Base interactions energy: -202.224 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.930 local terms energy: -96.382080 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.465 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -130.288781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.288781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.288781 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -47.625 Base-Backbone interact. energy: -0.342 local terms energy: -67.040706 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -126.681867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.681867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.681867 (E_RNA) where: Base-Base interactions energy: -55.347 where: short stacking energy: -33.626 Base-Backbone interact. energy: -1.014 local terms energy: -70.320986 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -170.592028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.592028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.592028 (E_RNA) where: Base-Base interactions energy: -96.889 where: short stacking energy: -50.803 Base-Backbone interact. energy: -0.372 local terms energy: -73.330328 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -108.330193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.330193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.330193 (E_RNA) where: Base-Base interactions energy: -35.442 where: short stacking energy: -23.479 Base-Backbone interact. energy: 1.564 local terms energy: -74.452054 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -391.177905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.177905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.177905 (E_RNA) where: Base-Base interactions energy: -261.081 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.775 local terms energy: -129.321842 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -398.498938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.498938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.498938 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -121.183 Base-Backbone interact. energy: -0.215 local terms energy: -127.574697 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -369.660881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.660881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.660881 (E_RNA) where: Base-Base interactions energy: -257.597 where: short stacking energy: -112.035 Base-Backbone interact. energy: -0.110 local terms energy: -111.953372 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -13.326 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -369.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.356075 (E_RNA) where: Base-Base interactions energy: -245.687 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.021 local terms energy: -123.648270 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -325.569720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.569720 (E_RNA) where: Base-Base interactions energy: -227.363 where: short stacking energy: -94.501 Base-Backbone interact. energy: -1.040 local terms energy: -97.166866 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -26.542 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -314.246931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.246931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.246931 (E_RNA) where: Base-Base interactions energy: -218.785 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.335 local terms energy: -95.127488 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -140.814585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.814585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.814585 (E_RNA) where: Base-Base interactions energy: -54.487 where: short stacking energy: -47.525 Base-Backbone interact. energy: 0.262 local terms energy: -86.589593 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -123.746417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.746417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.746417 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -43.688 Base-Backbone interact. energy: -0.089 local terms energy: -78.848255 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -105.667815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.667815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.667815 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -37.968 Base-Backbone interact. energy: 0.327 local terms energy: -59.633922 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -107.005450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.005450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.005450 (E_RNA) where: Base-Base interactions energy: -43.059 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.990 local terms energy: -62.956591 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: 5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -392.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343366 (E_RNA) where: Base-Base interactions energy: -267.712 where: short stacking energy: -121.145 Base-Backbone interact. energy: -0.351 local terms energy: -124.280134 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -386.203356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.203356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.203356 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -125.809 Base-Backbone interact. energy: -1.516 local terms energy: -117.371949 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -385.573764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573764 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -117.868 Base-Backbone interact. energy: -1.105 local terms energy: -127.004893 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.061 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -364.634213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.634213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.634213 (E_RNA) where: Base-Base interactions energy: -243.742 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.227 local terms energy: -120.665621 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.687 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -315.800600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800600 (E_RNA) where: Base-Base interactions energy: -217.049 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.876 local terms energy: -97.875029 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -332.838269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.838269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.838269 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.504 local terms energy: -97.177347 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -145.230037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.230037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.230037 (E_RNA) where: Base-Base interactions energy: -81.182 where: short stacking energy: -48.104 Base-Backbone interact. energy: 3.832 local terms energy: -67.879997 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -12.801 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -118.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.390806 (E_RNA) where: Base-Base interactions energy: -43.086 where: short stacking energy: -40.539 Base-Backbone interact. energy: -1.040 local terms energy: -74.265118 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -3.150 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.635063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.635063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.635063 (E_RNA) where: Base-Base interactions energy: -40.832 where: short stacking energy: -40.216 Base-Backbone interact. energy: -0.865 local terms energy: -75.938461 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -10.809 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -114.597270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.597270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.597270 (E_RNA) where: Base-Base interactions energy: -38.704 where: short stacking energy: -33.927 Base-Backbone interact. energy: -0.306 local terms energy: -75.587206 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: 1.770 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -399.996251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.996251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.996251 (E_RNA) where: Base-Base interactions energy: -269.968 where: short stacking energy: -121.907 Base-Backbone interact. energy: -1.429 local terms energy: -128.598335 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -391.385693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.385693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.385693 (E_RNA) where: Base-Base interactions energy: -259.494 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.044 local terms energy: -131.848580 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -381.406395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.406395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.406395 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.297 local terms energy: -125.915965 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -379.191050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.191050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.191050 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.040 local terms energy: -123.749729 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -317.798711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798711 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -86.770 Base-Backbone interact. energy: -0.758 local terms energy: -98.803507 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -30.083 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -309.448127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.448127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.448127 (E_RNA) where: Base-Base interactions energy: -212.292 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.163 local terms energy: -96.992594 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -146.999260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.999260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.999260 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -51.315 Base-Backbone interact. energy: 0.169 local terms energy: -81.479249 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -133.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.340859 (E_RNA) where: Base-Base interactions energy: -50.053 where: short stacking energy: -45.495 Base-Backbone interact. energy: -0.125 local terms energy: -83.163044 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -111.131733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.131733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.131733 (E_RNA) where: Base-Base interactions energy: -39.544 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.371 local terms energy: -71.216892 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -104.774748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.774748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.774748 (E_RNA) where: Base-Base interactions energy: -35.956 where: short stacking energy: -34.537 Base-Backbone interact. energy: -0.615 local terms energy: -68.203797 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -399.089367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.089367 (E_RNA) where: Base-Base interactions energy: -268.960 where: short stacking energy: -119.626 Base-Backbone interact. energy: 0.013 local terms energy: -130.142238 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -18.912 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -382.766447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.766447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.766447 (E_RNA) where: Base-Base interactions energy: -262.808 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.007 local terms energy: -119.951074 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -368.567169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.567169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.567169 (E_RNA) where: Base-Base interactions energy: -249.645 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.049 local terms energy: -118.873172 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -361.831511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.831511 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -109.714 Base-Backbone interact. energy: -0.105 local terms energy: -111.183425 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -315.942231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.942231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.942231 (E_RNA) where: Base-Base interactions energy: -218.307 where: short stacking energy: -93.019 Base-Backbone interact. energy: -0.471 local terms energy: -97.164341 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -315.580449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.580449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.580449 (E_RNA) where: Base-Base interactions energy: -211.698 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.831 local terms energy: -103.051350 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -125.811900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.811900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.811900 (E_RNA) where: Base-Base interactions energy: -61.459 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.479 local terms energy: -63.873429 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -128.686562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.686562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.686562 (E_RNA) where: Base-Base interactions energy: -49.124 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.178 local terms energy: -79.384882 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -116.778025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.778025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.778025 (E_RNA) where: Base-Base interactions energy: -49.191 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.106 local terms energy: -67.480462 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -10.548 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -101.600118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.600118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.600118 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -39.920 Base-Backbone interact. energy: 0.962 local terms energy: -50.200185 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: 3.848 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -394.481201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.481201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.481201 (E_RNA) where: Base-Base interactions energy: -269.379 where: short stacking energy: -118.245 Base-Backbone interact. energy: -1.083 local terms energy: -124.019467 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.323 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -389.276302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.276302 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.201 local terms energy: -130.300355 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -379.436938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.436938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.436938 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.019 local terms energy: -116.258119 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.097 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -370.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.813781 (E_RNA) where: Base-Base interactions energy: -254.519 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.012 local terms energy: -116.283101 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -327.747365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747365 (E_RNA) where: Base-Base interactions energy: -216.828 where: short stacking energy: -93.789 Base-Backbone interact. energy: 0.050 local terms energy: -110.970176 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -310.875878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.875878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.875878 (E_RNA) where: Base-Base interactions energy: -213.754 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.286 local terms energy: -96.835367 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -125.067260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.067260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.067260 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -40.242 Base-Backbone interact. energy: -0.589 local terms energy: -82.245284 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.717 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -119.177299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.177299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.177299 (E_RNA) where: Base-Base interactions energy: -46.158 where: short stacking energy: -46.158 Base-Backbone interact. energy: -0.377 local terms energy: -72.642162 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -112.503479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503479 (E_RNA) where: Base-Base interactions energy: -43.999 where: short stacking energy: -42.310 Base-Backbone interact. energy: -0.402 local terms energy: -68.102394 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: 5.508 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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -114.191968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.191968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.191968 (E_RNA) where: Base-Base interactions energy: -35.869 where: short stacking energy: -31.787 Base-Backbone interact. energy: -0.567 local terms energy: -77.756009 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.721 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -388.363504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.363504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.363504 (E_RNA) where: Base-Base interactions energy: -265.495 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.414 local terms energy: -122.454103 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.353 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: 182 Temperature: 0.950000 Total energy: -379.020047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020047 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.001 local terms energy: -119.250590 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -387.252010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252010 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.002 local terms energy: -114.955549 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -370.738088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.738088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738088 (E_RNA) where: Base-Base interactions energy: -256.795 where: short stacking energy: -106.961 Base-Backbone interact. energy: 2.353 local terms energy: -116.296349 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -309.868894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.868894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.868894 (E_RNA) where: Base-Base interactions energy: -216.598 where: short stacking energy: -92.895 Base-Backbone interact. energy: 5.775 local terms energy: -99.046510 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -325.880862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.880862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.880862 (E_RNA) where: Base-Base interactions energy: -219.338 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.655 local terms energy: -105.887868 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -138.366820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.366820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366820 (E_RNA) where: Base-Base interactions energy: -55.656 where: short stacking energy: -46.908 Base-Backbone interact. energy: -2.252 local terms energy: -80.458906 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -117.515171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.515171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.515171 (E_RNA) where: Base-Base interactions energy: -49.223 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.611 local terms energy: -67.680679 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -108.666352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.666352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.666352 (E_RNA) where: Base-Base interactions energy: -53.709 where: short stacking energy: -43.907 Base-Backbone interact. energy: 0.730 local terms energy: -55.687194 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -120.575985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.575985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.575985 (E_RNA) where: Base-Base interactions energy: -45.074 where: short stacking energy: -37.262 Base-Backbone interact. energy: -0.822 local terms energy: -74.679818 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -392.471312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.471312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.471312 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -123.854 Base-Backbone interact. energy: 0.291 local terms energy: -124.460656 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.948 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -388.073910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.073910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.073910 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.723 local terms energy: -123.343525 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -374.906124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.906124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.906124 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.635 local terms energy: -117.411304 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.330 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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -361.793831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.793831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.793831 (E_RNA) where: Base-Base interactions energy: -239.429 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.013 local terms energy: -122.352260 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -299.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.226795 (E_RNA) where: Base-Base interactions energy: -199.448 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.024 local terms energy: -99.754631 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -328.356736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.356736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.356736 (E_RNA) where: Base-Base interactions energy: -225.188 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.134 local terms energy: -103.035065 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -28.547 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -120.941453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.941453 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.127 local terms energy: -64.728295 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -17.901 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: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -115.617891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.617891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.617891 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -43.789 Base-Backbone interact. energy: 0.797 local terms energy: -67.522546 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -129.561345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.561345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.561345 (E_RNA) where: Base-Base interactions energy: -46.951 where: short stacking energy: -46.634 Base-Backbone interact. energy: -0.283 local terms energy: -82.327143 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -113.612409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.612409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.612409 (E_RNA) where: Base-Base interactions energy: -53.491 where: short stacking energy: -45.594 Base-Backbone interact. energy: 0.236 local terms energy: -60.357256 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -391.246251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246251 (E_RNA) where: Base-Base interactions energy: -270.615 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.001 local terms energy: -120.630701 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -389.302845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302845 (E_RNA) where: Base-Base interactions energy: -271.041 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.285 local terms energy: -117.976425 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -374.398568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.398568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.398568 (E_RNA) where: Base-Base interactions energy: -253.488 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.043 local terms energy: -120.868044 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -372.347790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.347790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.347790 (E_RNA) where: Base-Base interactions energy: -248.426 where: short stacking energy: -99.174 Base-Backbone interact. energy: 0.429 local terms energy: -124.350170 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -333.042365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.042365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.042365 (E_RNA) where: Base-Base interactions energy: -217.187 where: short stacking energy: -93.447 Base-Backbone interact. energy: -0.169 local terms energy: -115.686067 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -30.622 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: 184 Temperature: 1.150000 Total energy: -306.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.458758 (E_RNA) where: Base-Base interactions energy: -198.713 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.657 local terms energy: -107.089478 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -141.356725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.356725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.356725 (E_RNA) where: Base-Base interactions energy: -63.484 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.511 local terms energy: -77.361124 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -10.711 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -145.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.951699 (E_RNA) where: Base-Base interactions energy: -58.378 where: short stacking energy: -47.553 Base-Backbone interact. energy: -1.238 local terms energy: -86.335914 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -120.214048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.214048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.214048 (E_RNA) where: Base-Base interactions energy: -39.173 where: short stacking energy: -36.259 Base-Backbone interact. energy: -0.341 local terms energy: -80.699412 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -108.351221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.351221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.351221 (E_RNA) where: Base-Base interactions energy: -45.320 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.126 local terms energy: -62.905393 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -0.772 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -391.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.188882 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.219 local terms energy: -126.984701 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -36.156 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -383.939109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.939109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.939109 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.601 local terms energy: -124.981623 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -377.780860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.780860 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -118.336 Base-Backbone interact. energy: 0.632 local terms energy: -121.270336 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -363.110755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.110755 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.483 local terms energy: -121.793265 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -332.607440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.607440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.607440 (E_RNA) where: Base-Base interactions energy: -225.770 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.159 local terms energy: -106.678741 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -28.172 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: 185 Temperature: 1.150000 Total energy: -282.997230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.997230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.997230 (E_RNA) where: Base-Base interactions energy: -184.544 where: short stacking energy: -72.397 Base-Backbone interact. energy: -1.349 local terms energy: -97.104830 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -121.564697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.564697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.564697 (E_RNA) where: Base-Base interactions energy: -62.978 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.965 local terms energy: -57.621912 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -119.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.504738 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.647 local terms energy: -67.639666 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -130.292922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.292922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.292922 (E_RNA) where: Base-Base interactions energy: -48.827 where: short stacking energy: -48.827 Base-Backbone interact. energy: -0.114 local terms energy: -81.352021 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -102.355753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.355753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.355753 (E_RNA) where: Base-Base interactions energy: -34.894 where: short stacking energy: -31.063 Base-Backbone interact. energy: 0.893 local terms energy: -68.355215 where: bonds (distance) C4'-P energy: -10.896 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -393.480091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.480091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.480091 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.691 local terms energy: -124.440160 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -383.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693842 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.242 local terms energy: -126.507205 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -375.068319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068319 (E_RNA) where: Base-Base interactions energy: -253.200 where: short stacking energy: -113.566 Base-Backbone interact. energy: -0.096 local terms energy: -121.771927 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -357.976704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976704 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.003 local terms energy: -112.571066 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -16.877 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: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -334.298610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.298610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.298610 (E_RNA) where: Base-Base interactions energy: -232.844 where: short stacking energy: -98.478 Base-Backbone interact. energy: 0.569 local terms energy: -102.023336 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -309.621976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.621976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.621976 (E_RNA) where: Base-Base interactions energy: -207.162 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.199 local terms energy: -102.261032 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -131.891021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.891021 (E_RNA) where: Base-Base interactions energy: -62.103 where: short stacking energy: -42.566 Base-Backbone interact. energy: -1.047 local terms energy: -68.740828 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -131.323678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.323678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.323678 (E_RNA) where: Base-Base interactions energy: -46.819 where: short stacking energy: -32.660 Base-Backbone interact. energy: -0.904 local terms energy: -83.600872 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -121.212903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.212903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.212903 (E_RNA) where: Base-Base interactions energy: -38.652 where: short stacking energy: -32.259 Base-Backbone interact. energy: 0.767 local terms energy: -83.327835 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -3.750 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: 186 Temperature: 1.350000 Total energy: -113.257788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.257788 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.468 local terms energy: -73.643628 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: 1.629 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -392.308388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.308388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308388 (E_RNA) where: Base-Base interactions energy: -269.263 where: short stacking energy: -122.756 Base-Backbone interact. energy: 0.299 local terms energy: -123.345180 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -38.264 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: 187 Temperature: 0.950000 Total energy: -392.940678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.940678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.940678 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.920 local terms energy: -126.405233 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -374.690505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.690505 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.000 local terms energy: -112.771201 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -373.654096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.654096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.654096 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -112.876 Base-Backbone interact. energy: -0.259 local terms energy: -119.152893 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.624 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -333.219851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.219851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.219851 (E_RNA) where: Base-Base interactions energy: -230.513 where: short stacking energy: -94.908 Base-Backbone interact. energy: -0.040 local terms energy: -102.666269 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -294.432746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.432746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.432746 (E_RNA) where: Base-Base interactions energy: -206.629 where: short stacking energy: -78.348 Base-Backbone interact. energy: -0.981 local terms energy: -86.823025 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -19.000 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -122.196454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.196454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.196454 (E_RNA) where: Base-Base interactions energy: -48.477 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.588 local terms energy: -73.130963 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -116.395050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.395050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.395050 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -26.036 Base-Backbone interact. energy: -0.833 local terms energy: -76.919467 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -105.303107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.303107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.303107 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.031 local terms energy: -65.453685 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: 6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -104.962708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.962708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.962708 (E_RNA) where: Base-Base interactions energy: -30.287 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.271 local terms energy: -74.404632 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -390.562252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.562252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.562252 (E_RNA) where: Base-Base interactions energy: -269.123 where: short stacking energy: -116.814 Base-Backbone interact. energy: -2.135 local terms energy: -119.304493 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -394.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.727970 (E_RNA) where: Base-Base interactions energy: -265.452 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.129 local terms energy: -129.146828 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -373.262711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262711 (E_RNA) where: Base-Base interactions energy: -254.338 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.942 local terms energy: -117.983441 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -359.481222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.481222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.481222 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -111.218 Base-Backbone interact. energy: -0.466 local terms energy: -106.785869 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -295.466762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.466762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.466762 (E_RNA) where: Base-Base interactions energy: -196.675 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.562 local terms energy: -98.229476 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -322.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302667 (E_RNA) where: Base-Base interactions energy: -211.429 where: short stacking energy: -78.765 Base-Backbone interact. energy: -0.341 local terms energy: -110.533187 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -24.484 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -134.475463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.475463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.475463 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -45.255 Base-Backbone interact. energy: 0.507 local terms energy: -73.124843 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -108.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.431229 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -38.858 Base-Backbone interact. energy: -0.281 local terms energy: -62.220559 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -121.818856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.818856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.818856 (E_RNA) where: Base-Base interactions energy: -48.667 where: short stacking energy: -29.681 Base-Backbone interact. energy: -0.430 local terms energy: -72.722206 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: 4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -111.370885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.370885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.370885 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.140 local terms energy: -71.644886 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -387.962383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.962383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.962383 (E_RNA) where: Base-Base interactions energy: -272.477 where: short stacking energy: -108.603 Base-Backbone interact. energy: -0.053 local terms energy: -115.432420 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -31.882 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -392.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092135 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -125.276 Base-Backbone interact. energy: -0.323 local terms energy: -133.313593 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -376.905195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.905195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.905195 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.002 local terms energy: -120.575822 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -367.152239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152239 (E_RNA) where: Base-Base interactions energy: -245.898 where: short stacking energy: -112.081 Base-Backbone interact. energy: -0.027 local terms energy: -121.227038 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -302.612550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.612550 (E_RNA) where: Base-Base interactions energy: -206.995 where: short stacking energy: -82.830 Base-Backbone interact. energy: -0.325 local terms energy: -95.292207 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -315.596522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.596522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.596522 (E_RNA) where: Base-Base interactions energy: -220.387 where: short stacking energy: -90.298 Base-Backbone interact. energy: 0.490 local terms energy: -95.698926 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -24.762 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: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -175.361386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.361386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.361386 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -59.075 Base-Backbone interact. energy: -0.228 local terms energy: -82.599733 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -5.350 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -119.453562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.453562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.453562 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -35.103 Base-Backbone interact. energy: 1.015 local terms energy: -81.285615 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: 2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -110.552186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.552186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.552186 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -35.023 Base-Backbone interact. energy: -1.259 local terms energy: -66.872139 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -117.433957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.433957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.433957 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -31.119 Base-Backbone interact. energy: -0.293 local terms energy: -66.268244 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -380.247893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.247893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.247893 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -116.622 Base-Backbone interact. energy: -0.289 local terms energy: -124.937021 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -376.169449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.169449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.169449 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.213 local terms energy: -114.691578 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -367.735460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.735460 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.002 local terms energy: -118.802998 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -32.103 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: 190 Temperature: 1.050000 Total energy: -363.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559965 (E_RNA) where: Base-Base interactions energy: -250.552 where: short stacking energy: -117.026 Base-Backbone interact. energy: 2.014 local terms energy: -115.021580 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -308.688135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.688135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.688135 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -86.270 Base-Backbone interact. energy: -0.855 local terms energy: -104.049670 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -298.351752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.351752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.351752 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.991 local terms energy: -92.379723 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -20.475 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -130.661113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.661113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.661113 (E_RNA) where: Base-Base interactions energy: -63.422 where: short stacking energy: -52.784 Base-Backbone interact. energy: 1.195 local terms energy: -68.434757 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -130.336373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.336373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.336373 (E_RNA) where: Base-Base interactions energy: -54.788 where: short stacking energy: -49.774 Base-Backbone interact. energy: -0.578 local terms energy: -74.969899 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -110.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.530583 (E_RNA) where: Base-Base interactions energy: -44.347 where: short stacking energy: -33.038 Base-Backbone interact. energy: 1.823 local terms energy: -68.007407 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -111.643033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.643033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.643033 (E_RNA) where: Base-Base interactions energy: -42.343 where: short stacking energy: -35.211 Base-Backbone interact. energy: 1.652 local terms energy: -70.952084 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -380.470560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.470560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.470560 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.623 local terms energy: -121.177801 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.666 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: 191 Temperature: 0.950000 Total energy: -377.537972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.537972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.537972 (E_RNA) where: Base-Base interactions energy: -254.410 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.027 local terms energy: -123.101089 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -16.168 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -384.075802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.075802 (E_RNA) where: Base-Base interactions energy: -256.485 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.221 local terms energy: -127.369786 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -37.404 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -364.318203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.318203 (E_RNA) where: Base-Base interactions energy: -246.320 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.290 local terms energy: -117.708152 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -314.845428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.845428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.845428 (E_RNA) where: Base-Base interactions energy: -216.544 where: short stacking energy: -81.865 Base-Backbone interact. energy: 1.230 local terms energy: -99.531792 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -318.885786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.885786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.885786 (E_RNA) where: Base-Base interactions energy: -207.770 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.398 local terms energy: -110.717486 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -123.518770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.518770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.518770 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.147 local terms energy: -81.177719 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -120.446767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.446767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.446767 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -34.611 Base-Backbone interact. energy: -0.340 local terms energy: -70.903375 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -9.105 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -124.708190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.708190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.708190 (E_RNA) where: Base-Base interactions energy: -52.634 where: short stacking energy: -40.036 Base-Backbone interact. energy: 1.554 local terms energy: -73.627587 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -9.001 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -111.186180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.186180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.186180 (E_RNA) where: Base-Base interactions energy: -38.883 where: short stacking energy: -36.308 Base-Backbone interact. energy: 0.356 local terms energy: -72.659081 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: 1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -392.140855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.140855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140855 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.012 local terms energy: -126.939980 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -40.691 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -385.693397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.693397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693397 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -115.737 Base-Backbone interact. energy: 0.211 local terms energy: -119.953878 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -370.310559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.310559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.310559 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.001 local terms energy: -122.186985 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.172 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -373.404407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.404407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.404407 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.160 local terms energy: -119.285100 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -315.574155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.574155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.574155 (E_RNA) where: Base-Base interactions energy: -215.727 where: short stacking energy: -76.649 Base-Backbone interact. energy: 0.938 local terms energy: -100.785836 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -312.573244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.573244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.573244 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.132 local terms energy: -101.305259 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -148.971362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.971362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.971362 (E_RNA) where: Base-Base interactions energy: -69.450 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.073 local terms energy: -79.448243 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -125.516584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.516584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.516584 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.170 local terms energy: -80.240904 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -125.659472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.659472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.659472 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.122 local terms energy: -81.078133 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -108.612703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.612703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.612703 (E_RNA) where: Base-Base interactions energy: -38.155 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.265 local terms energy: -70.192840 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -408.827666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827666 (E_RNA) where: Base-Base interactions energy: -274.847 where: short stacking energy: -123.343 Base-Backbone interact. energy: -1.053 local terms energy: -132.927380 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -390.124325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.124325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.124325 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.003 local terms energy: -124.786835 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -388.854668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854668 (E_RNA) where: Base-Base interactions energy: -258.261 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.001 local terms energy: -130.592753 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.528 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: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -379.149158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.149158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.149158 (E_RNA) where: Base-Base interactions energy: -261.864 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.321 local terms energy: -116.965083 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -339.363550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.363550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.363550 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.229 local terms energy: -98.198893 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -308.545948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.545948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.545948 (E_RNA) where: Base-Base interactions energy: -214.704 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.253 local terms energy: -93.588484 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -129.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.413925 (E_RNA) where: Base-Base interactions energy: -46.119 where: short stacking energy: -38.764 Base-Backbone interact. energy: 0.129 local terms energy: -83.423975 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -125.820006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.820006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.820006 (E_RNA) where: Base-Base interactions energy: -61.204 where: short stacking energy: -39.612 Base-Backbone interact. energy: -1.053 local terms energy: -63.562961 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -132.794001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.794001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.794001 (E_RNA) where: Base-Base interactions energy: -55.976 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.913 local terms energy: -75.905472 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -101.597914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.597914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.597914 (E_RNA) where: Base-Base interactions energy: -47.566 where: short stacking energy: -38.678 Base-Backbone interact. energy: -0.367 local terms energy: -53.664783 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -11.378 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -396.175393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.175393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.175393 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -121.905 Base-Backbone interact. energy: 0.169 local terms energy: -128.310044 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -384.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.596536 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -124.917 Base-Backbone interact. energy: -0.002 local terms energy: -119.082568 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -390.478874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.478874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.478874 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.181 local terms energy: -126.471469 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -16.370 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -362.815937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.815937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.815937 (E_RNA) where: Base-Base interactions energy: -251.363 where: short stacking energy: -118.086 Base-Backbone interact. energy: -0.709 local terms energy: -110.743997 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -327.012147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012147 (E_RNA) where: Base-Base interactions energy: -213.967 where: short stacking energy: -90.204 Base-Backbone interact. energy: -1.535 local terms energy: -111.510101 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -319.282793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.282793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.282793 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -86.071 Base-Backbone interact. energy: -0.209 local terms energy: -103.244421 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -26.761 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -156.444326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.444326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.444326 (E_RNA) where: Base-Base interactions energy: -78.491 where: short stacking energy: -46.187 Base-Backbone interact. energy: -1.684 local terms energy: -76.268930 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -119.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.436023 (E_RNA) where: Base-Base interactions energy: -39.144 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.782 local terms energy: -79.509751 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -12.003 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -116.264715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264715 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.404 local terms energy: -65.202273 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -116.094777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.094777 (E_RNA) where: Base-Base interactions energy: -55.310 where: short stacking energy: -37.230 Base-Backbone interact. energy: 0.346 local terms energy: -61.131259 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -9.369 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -4.854 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: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -389.920055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.920055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.920055 (E_RNA) where: Base-Base interactions energy: -266.609 where: short stacking energy: -121.540 Base-Backbone interact. energy: -1.088 local terms energy: -122.223009 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -390.706073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.706073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.706073 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -120.906 Base-Backbone interact. energy: -1.058 local terms energy: -118.660258 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -374.915201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915201 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.015 local terms energy: -123.567877 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.794 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -369.895640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.895640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.895640 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.004 local terms energy: -117.030616 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -304.169927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.169927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.169927 (E_RNA) where: Base-Base interactions energy: -211.883 where: short stacking energy: -81.097 Base-Backbone interact. energy: -1.015 local terms energy: -91.272400 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -21.248 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -315.819952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.819952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.819952 (E_RNA) where: Base-Base interactions energy: -212.330 where: short stacking energy: -84.962 Base-Backbone interact. energy: -1.009 local terms energy: -102.481454 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.914 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -195.523251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.523251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.523251 (E_RNA) where: Base-Base interactions energy: -116.606 where: short stacking energy: -48.409 Base-Backbone interact. energy: 0.910 local terms energy: -79.826978 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -128.734233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.734233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.734233 (E_RNA) where: Base-Base interactions energy: -67.511 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.174 local terms energy: -61.049292 where: bonds (distance) C4'-P energy: -10.486 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -114.728930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.728930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.728930 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.237 local terms energy: -66.446414 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -127.188341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.188341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.188341 (E_RNA) where: Base-Base interactions energy: -54.911 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.893 local terms energy: -71.384073 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -394.571746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.571746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571746 (E_RNA) where: Base-Base interactions energy: -266.769 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.080 local terms energy: -127.722701 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -391.273110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.273110 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.788 local terms energy: -128.162131 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -38.430 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -379.300008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.300008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.300008 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.157 local terms energy: -122.909089 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -374.714926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.714926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.714926 (E_RNA) where: Base-Base interactions energy: -256.069 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.013 local terms energy: -118.633080 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -345.757793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.757793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.757793 (E_RNA) where: Base-Base interactions energy: -237.627 where: short stacking energy: -100.995 Base-Backbone interact. energy: 0.242 local terms energy: -108.373173 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -30.248 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: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -321.895818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.895818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.895818 (E_RNA) where: Base-Base interactions energy: -213.030 where: short stacking energy: -90.100 Base-Backbone interact. energy: 0.728 local terms energy: -109.593780 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -29.598 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: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -200.837491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.837491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.837491 (E_RNA) where: Base-Base interactions energy: -125.617 where: short stacking energy: -56.057 Base-Backbone interact. energy: 1.109 local terms energy: -76.329614 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -163.465492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.465492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.465492 (E_RNA) where: Base-Base interactions energy: -84.497 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.875 local terms energy: -78.093641 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -138.243117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.243117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.243117 (E_RNA) where: Base-Base interactions energy: -73.851 where: short stacking energy: -31.063 Base-Backbone interact. energy: -1.320 local terms energy: -63.072578 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 6.168 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -143.133135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.133135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.133135 (E_RNA) where: Base-Base interactions energy: -63.557 where: short stacking energy: -57.647 Base-Backbone interact. energy: -0.443 local terms energy: -79.133519 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -8.067 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: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -393.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.663131 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.490 local terms energy: -125.911101 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -386.254501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.254501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254501 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.001 local terms energy: -121.102373 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -371.413906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.413906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.413906 (E_RNA) where: Base-Base interactions energy: -253.221 where: short stacking energy: -111.253 Base-Backbone interact. energy: 0.843 local terms energy: -119.036221 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -369.017629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017629 (E_RNA) where: Base-Base interactions energy: -252.817 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.082 local terms energy: -116.118064 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.074 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -314.463598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.463598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.463598 (E_RNA) where: Base-Base interactions energy: -212.362 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.741 local terms energy: -101.360596 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -18.508 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -315.562881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.562881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.562881 (E_RNA) where: Base-Base interactions energy: -217.818 where: short stacking energy: -87.335 Base-Backbone interact. energy: -0.022 local terms energy: -97.722972 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -12.784 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -200.574014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.574014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.574014 (E_RNA) where: Base-Base interactions energy: -118.044 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.099 local terms energy: -82.430607 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -164.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.713217 (E_RNA) where: Base-Base interactions energy: -89.507 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.549 local terms energy: -74.657146 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -125.232605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.232605 (E_RNA) where: Base-Base interactions energy: -56.900 where: short stacking energy: -56.900 Base-Backbone interact. energy: 0.021 local terms energy: -68.353622 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -105.778360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.778360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.778360 (E_RNA) where: Base-Base interactions energy: -37.774 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.508 local terms energy: -67.496349 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: 2.573 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -392.027179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.027179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027179 (E_RNA) where: Base-Base interactions energy: -271.666 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.018 local terms energy: -120.342949 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.771 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: 198 Temperature: 0.950000 Total energy: -387.284655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.284655 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.239 local terms energy: -125.337461 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -370.867945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.867945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.867945 (E_RNA) where: Base-Base interactions energy: -255.867 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.632 local terms energy: -114.368468 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -18.952 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -363.642806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.642806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.642806 (E_RNA) where: Base-Base interactions energy: -243.326 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.217 local terms energy: -120.099653 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -315.084759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.084759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.084759 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -91.051 Base-Backbone interact. energy: -0.957 local terms energy: -102.503100 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -310.385901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.385901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.385901 (E_RNA) where: Base-Base interactions energy: -203.573 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.951 local terms energy: -105.861785 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -199.987999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.987999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.987999 (E_RNA) where: Base-Base interactions energy: -105.956 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.274 local terms energy: -93.758287 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -22.637 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -225.068094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.068094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.068094 (E_RNA) where: Base-Base interactions energy: -132.198 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.230 local terms energy: -92.640269 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -114.430567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.430567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.430567 (E_RNA) where: Base-Base interactions energy: -33.617 where: short stacking energy: -25.453 Base-Backbone interact. energy: -0.763 local terms energy: -80.051304 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -107.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.958602 (E_RNA) where: Base-Base interactions energy: -33.467 where: short stacking energy: -24.656 Base-Backbone interact. energy: -0.139 local terms energy: -74.352384 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -14.763 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -402.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464232 (E_RNA) where: Base-Base interactions energy: -277.919 where: short stacking energy: -124.244 Base-Backbone interact. energy: -0.009 local terms energy: -124.536439 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -382.417035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.417035 (E_RNA) where: Base-Base interactions energy: -258.589 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.153 local terms energy: -123.674600 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.725 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -378.114420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114420 (E_RNA) where: Base-Base interactions energy: -261.646 where: short stacking energy: -113.364 Base-Backbone interact. energy: -0.002 local terms energy: -116.466570 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -367.311484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.311484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.311484 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.007 local terms energy: -123.714280 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -335.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.674682 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.114 local terms energy: -113.991534 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -321.325173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.325173 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.037 local terms energy: -103.795701 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -189.934982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.934982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.934982 (E_RNA) where: Base-Base interactions energy: -100.826 where: short stacking energy: -54.887 Base-Backbone interact. energy: -0.716 local terms energy: -88.393120 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -261.674819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.674819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.674819 (E_RNA) where: Base-Base interactions energy: -173.947 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.184 local terms energy: -87.543502 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -119.873793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.873793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.873793 (E_RNA) where: Base-Base interactions energy: -53.230 where: short stacking energy: -47.664 Base-Backbone interact. energy: 0.359 local terms energy: -67.002143 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -0.196 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -111.256032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.256032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.256032 (E_RNA) where: Base-Base interactions energy: -54.357 where: short stacking energy: -38.550 Base-Backbone interact. energy: -0.131 local terms energy: -56.767296 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -2.144 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -393.505671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.505671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.505671 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -123.582 Base-Backbone interact. energy: -1.083 local terms energy: -130.822094 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.442 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -388.797245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797245 (E_RNA) where: Base-Base interactions energy: -265.711 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.122 local terms energy: -122.964775 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -37.381 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: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -374.856397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.856397 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.077 local terms energy: -122.523805 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -367.141827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141827 (E_RNA) where: Base-Base interactions energy: -242.202 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.132 local terms energy: -124.807236 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -35.926 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -344.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.627649 (E_RNA) where: Base-Base interactions energy: -233.523 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.066 local terms energy: -111.037981 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -295.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.093980 (E_RNA) where: Base-Base interactions energy: -196.664 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.370 local terms energy: -98.060088 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -328.133278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.133278 (E_RNA) where: Base-Base interactions energy: -224.183 where: short stacking energy: -97.975 Base-Backbone interact. energy: -0.716 local terms energy: -103.234202 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -26.330 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -215.608038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.608038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.608038 (E_RNA) where: Base-Base interactions energy: -131.700 where: short stacking energy: -66.190 Base-Backbone interact. energy: 1.957 local terms energy: -85.865119 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -14.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -110.484578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.484578 (E_RNA) where: Base-Base interactions energy: -33.925 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.229 local terms energy: -76.330185 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -3.024 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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -109.708285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.708285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.708285 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -29.332 Base-Backbone interact. energy: -0.984 local terms energy: -64.583842 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -397.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.158165 (E_RNA) where: Base-Base interactions energy: -272.998 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.003 local terms energy: -124.156635 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -367.673713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.673713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.673713 (E_RNA) where: Base-Base interactions energy: -256.705 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.065 local terms energy: -110.904130 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -372.287151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.287151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.287151 (E_RNA) where: Base-Base interactions energy: -251.678 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.040 local terms energy: -120.569654 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -20.872 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: 201 Temperature: 1.050000 Total energy: -372.968194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.968194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.968194 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -119.325 Base-Backbone interact. energy: -0.003 local terms energy: -115.118088 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -331.806624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.806624 (E_RNA) where: Base-Base interactions energy: -229.273 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.313 local terms energy: -102.220584 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -352.892847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.892847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.892847 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.028 local terms energy: -109.306752 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -298.186462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.186462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.186462 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -82.244 Base-Backbone interact. energy: 2.276 local terms energy: -95.444248 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -14.939 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -220.914747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.914747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914747 (E_RNA) where: Base-Base interactions energy: -137.312 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.882 local terms energy: -82.720682 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -112.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.607520 (E_RNA) where: Base-Base interactions energy: -36.283 where: short stacking energy: -32.019 Base-Backbone interact. energy: -0.203 local terms energy: -76.121497 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -12.445 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -115.924214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.924214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.924214 (E_RNA) where: Base-Base interactions energy: -30.513 where: short stacking energy: -19.287 Base-Backbone interact. energy: -0.614 local terms energy: -84.797318 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -394.649154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.649154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649154 (E_RNA) where: Base-Base interactions energy: -268.889 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.515 local terms energy: -125.245297 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.525 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -395.382606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382606 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.680 local terms energy: -126.282238 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.040 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -378.761435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.761435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.761435 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.012 local terms energy: -128.673398 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -380.138024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.138024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138024 (E_RNA) where: Base-Base interactions energy: -268.011 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.632 local terms energy: -111.495258 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -359.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.536391 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.393 local terms energy: -114.704851 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -317.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875373 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.184 local terms energy: -98.544678 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -28.208 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: 202 Temperature: 1.200000 Total energy: -299.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.578116 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -79.115 Base-Backbone interact. energy: -1.253 local terms energy: -100.805858 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -23.570 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -132.864910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.864910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.864910 (E_RNA) where: Base-Base interactions energy: -56.153 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.507 local terms energy: -76.205319 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -8.680 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: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -161.122802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.122802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.122802 (E_RNA) where: Base-Base interactions energy: -82.812 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.670 local terms energy: -77.640246 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -98.875905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.875905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.875905 (E_RNA) where: Base-Base interactions energy: -38.673 where: short stacking energy: -35.658 Base-Backbone interact. energy: -0.561 local terms energy: -59.641961 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -385.865089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.865089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865089 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.486 local terms energy: -117.730317 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -389.296365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.296365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.296365 (E_RNA) where: Base-Base interactions energy: -264.016 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.050 local terms energy: -125.230611 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -368.987333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.987333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.987333 (E_RNA) where: Base-Base interactions energy: -254.106 where: short stacking energy: -107.144 Base-Backbone interact. energy: 1.312 local terms energy: -116.192933 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -367.655781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.655781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.655781 (E_RNA) where: Base-Base interactions energy: -250.860 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.068 local terms energy: -116.727606 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -341.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.110207 (E_RNA) where: Base-Base interactions energy: -231.818 where: short stacking energy: -105.131 Base-Backbone interact. energy: 0.607 local terms energy: -109.899722 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -314.682016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.682016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.682016 (E_RNA) where: Base-Base interactions energy: -222.582 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.434 local terms energy: -91.666902 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -294.939000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.939000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.939000 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.563 local terms energy: -93.896685 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -123.359221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.359221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.359221 (E_RNA) where: Base-Base interactions energy: -39.050 where: short stacking energy: -27.080 Base-Backbone interact. energy: -1.133 local terms energy: -83.176220 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -111.054302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.054302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.054302 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.062 local terms energy: -64.002592 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: 0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -145.839049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.839049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.839049 (E_RNA) where: Base-Base interactions energy: -63.120 where: short stacking energy: -46.976 Base-Backbone interact. energy: -0.754 local terms energy: -81.964871 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -383.965362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.965362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.965362 (E_RNA) where: Base-Base interactions energy: -254.402 where: short stacking energy: -118.954 Base-Backbone interact. energy: -1.915 local terms energy: -127.648164 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -383.828251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.828251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.828251 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.021 local terms energy: -122.880583 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -369.635297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.635297 (E_RNA) where: Base-Base interactions energy: -251.743 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.149 local terms energy: -117.742901 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -382.561359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561359 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.123 local terms energy: -118.582251 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -319.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624071 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -89.056 Base-Backbone interact. energy: -0.613 local terms energy: -107.009298 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -330.702120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.702120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702120 (E_RNA) where: Base-Base interactions energy: -223.800 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.811 local terms energy: -106.091536 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -299.952740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.952740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.952740 (E_RNA) where: Base-Base interactions energy: -203.423 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.121 local terms energy: -96.409403 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -22.815 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -149.960341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.960341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.960341 (E_RNA) where: Base-Base interactions energy: -72.089 where: short stacking energy: -48.248 Base-Backbone interact. energy: -1.032 local terms energy: -76.840019 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -155.944927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.944927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.944927 (E_RNA) where: Base-Base interactions energy: -78.465 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.954 local terms energy: -76.525906 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -116.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.224010 (E_RNA) where: Base-Base interactions energy: -37.549 where: short stacking energy: -37.549 Base-Backbone interact. energy: -1.291 local terms energy: -77.383475 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -380.328228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.328228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.328228 (E_RNA) where: Base-Base interactions energy: -260.817 where: short stacking energy: -108.757 Base-Backbone interact. energy: -0.068 local terms energy: -119.442571 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -393.851175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.851175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.851175 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.002 local terms energy: -122.165293 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -382.622180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.622180 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.374 local terms energy: -120.728600 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.155 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: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -383.083991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.083991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.083991 (E_RNA) where: Base-Base interactions energy: -265.083 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.290 local terms energy: -117.711440 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -329.684659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684659 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -86.967 Base-Backbone interact. energy: 1.935 local terms energy: -105.814216 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -311.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.334249 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.045 local terms energy: -87.383157 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -308.957192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.957192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.957192 (E_RNA) where: Base-Base interactions energy: -202.885 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.878 local terms energy: -105.194150 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -120.122552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.122552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.122552 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -48.123 Base-Backbone interact. energy: 1.727 local terms energy: -72.290273 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -121.724829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724829 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -45.122 Base-Backbone interact. energy: 0.101 local terms energy: -68.861120 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -115.948114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.948114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.948114 (E_RNA) where: Base-Base interactions energy: -49.459 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.187 local terms energy: -66.302155 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -372.466711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.466711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.466711 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -116.461 Base-Backbone interact. energy: -0.050 local terms energy: -118.912382 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -32.121 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -386.046830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.046830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.046830 (E_RNA) where: Base-Base interactions energy: -266.278 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.280 local terms energy: -119.488761 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -376.474438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474438 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.065 local terms energy: -118.566400 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -379.271089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.271089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.271089 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.101 local terms energy: -124.773140 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.926 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -326.064487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.064487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.064487 (E_RNA) where: Base-Base interactions energy: -225.702 where: short stacking energy: -93.610 Base-Backbone interact. energy: 2.715 local terms energy: -103.077198 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -317.330708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.330708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.330708 (E_RNA) where: Base-Base interactions energy: -210.831 where: short stacking energy: -91.875 Base-Backbone interact. energy: -1.137 local terms energy: -105.363399 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -330.993186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.993186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.993186 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.838 local terms energy: -105.544750 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -123.699436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.699436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.699436 (E_RNA) where: Base-Base interactions energy: -54.346 where: short stacking energy: -29.204 Base-Backbone interact. energy: -0.433 local terms energy: -68.920865 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -109.047270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.047270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.047270 (E_RNA) where: Base-Base interactions energy: -37.759 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.434 local terms energy: -70.854348 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -111.597306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.597306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.597306 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.238 local terms energy: -79.785742 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -392.941022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.941022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.941022 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -120.629 Base-Backbone interact. energy: -1.973 local terms energy: -125.676089 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -381.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985968 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.242 local terms energy: -120.558821 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -380.332669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.332669 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -119.852 Base-Backbone interact. energy: -1.137 local terms energy: -115.815563 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -367.960321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960321 (E_RNA) where: Base-Base interactions energy: -246.603 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.007 local terms energy: -121.350766 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -307.801207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.801207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801207 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -87.093 Base-Backbone interact. energy: -0.959 local terms energy: -99.811551 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -21.617 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -348.491911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.491911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.491911 (E_RNA) where: Base-Base interactions energy: -237.224 where: short stacking energy: -101.254 Base-Backbone interact. energy: -0.639 local terms energy: -110.629150 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.604 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -292.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302696 (E_RNA) where: Base-Base interactions energy: -208.655 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.604 local terms energy: -83.043708 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -116.422225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.422225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.422225 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -39.794 Base-Backbone interact. energy: -0.580 local terms energy: -72.996977 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: 3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -118.141733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.141733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.141733 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -32.594 Base-Backbone interact. energy: -0.788 local terms energy: -71.353236 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -9.346 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -110.123287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.123287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.123287 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.395 local terms energy: -64.904437 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -395.557084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557084 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -119.064 Base-Backbone interact. energy: -1.844 local terms energy: -126.132258 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -387.469999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.469999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.469999 (E_RNA) where: Base-Base interactions energy: -263.756 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.036 local terms energy: -123.678079 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -16.122 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -375.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906557 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.001 local terms energy: -121.185399 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -374.691983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.691983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.691983 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.004 local terms energy: -121.319499 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -366.224609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.224609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.224609 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.257 local terms energy: -111.343159 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -306.067243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.067243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.067243 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -84.270 Base-Backbone interact. energy: -0.367 local terms energy: -96.858474 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -20.806 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -280.448541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.448541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.448541 (E_RNA) where: Base-Base interactions energy: -186.734 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.013 local terms energy: -93.701593 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -135.115524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.115524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.115524 (E_RNA) where: Base-Base interactions energy: -57.309 where: short stacking energy: -43.218 Base-Backbone interact. energy: -0.720 local terms energy: -77.086841 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -109.208607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.208607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.208607 (E_RNA) where: Base-Base interactions energy: -37.741 where: short stacking energy: -34.332 Base-Backbone interact. energy: -0.031 local terms energy: -71.436839 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -115.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.653987 (E_RNA) where: Base-Base interactions energy: -43.898 where: short stacking energy: -43.406 Base-Backbone interact. energy: 0.292 local terms energy: -72.047542 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -395.440540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.440540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440540 (E_RNA) where: Base-Base interactions energy: -265.112 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.541 local terms energy: -129.787407 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -392.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.911743 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -117.008 Base-Backbone interact. energy: 0.558 local terms energy: -125.344152 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -370.187841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187841 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.529 local terms energy: -114.467002 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -366.376504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.376504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.376504 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.852 local terms energy: -109.475302 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -359.471994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.471994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471994 (E_RNA) where: Base-Base interactions energy: -242.507 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.023 local terms energy: -116.942142 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.700 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -316.408752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.408752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.408752 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -92.470 Base-Backbone interact. energy: -0.321 local terms energy: -107.397163 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -277.561946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.561946 (E_RNA) where: Base-Base interactions energy: -190.499 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.109 local terms energy: -86.954233 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -14.572 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -133.671140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.671140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.671140 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.094 local terms energy: -86.746824 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -114.975623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.975623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.975623 (E_RNA) where: Base-Base interactions energy: -42.168 where: short stacking energy: -34.085 Base-Backbone interact. energy: -0.180 local terms energy: -72.627522 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -2.348 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.370452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.370452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.370452 (E_RNA) where: Base-Base interactions energy: -31.154 where: short stacking energy: -21.907 Base-Backbone interact. energy: -0.129 local terms energy: -80.087149 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -382.747268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.747268 (E_RNA) where: Base-Base interactions energy: -263.997 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.255 local terms energy: -118.495639 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -393.616546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616546 (E_RNA) where: Base-Base interactions energy: -264.845 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.026 local terms energy: -128.746340 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.615 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -379.891247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.891247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.891247 (E_RNA) where: Base-Base interactions energy: -258.587 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.053 local terms energy: -121.251220 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -357.630589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.630589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.630589 (E_RNA) where: Base-Base interactions energy: -232.570 where: short stacking energy: -101.170 Base-Backbone interact. energy: 0.234 local terms energy: -125.295022 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -34.019 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -370.545432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.545432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545432 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -113.465 Base-Backbone interact. energy: -0.011 local terms energy: -118.156968 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.437 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: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -300.482270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.482270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.482270 (E_RNA) where: Base-Base interactions energy: -211.349 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.740 local terms energy: -88.393058 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -250.926335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.926335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.926335 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -72.939 Base-Backbone interact. energy: -1.324 local terms energy: -79.438942 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -132.836563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.836563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.836563 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.824 local terms energy: -68.531668 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -122.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208179 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.068 local terms energy: -72.107872 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -101.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.884689 (E_RNA) where: Base-Base interactions energy: -28.825 where: short stacking energy: -25.127 Base-Backbone interact. energy: -1.370 local terms energy: -71.689737 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -393.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.057049 (E_RNA) where: Base-Base interactions energy: -269.311 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.001 local terms energy: -123.745202 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.901 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -377.276698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.276698 (E_RNA) where: Base-Base interactions energy: -256.495 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.156 local terms energy: -120.625601 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.999 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -380.348366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348366 (E_RNA) where: Base-Base interactions energy: -251.499 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.989 local terms energy: -127.860458 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.748 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -358.864998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.864998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.864998 (E_RNA) where: Base-Base interactions energy: -237.118 where: short stacking energy: -107.730 Base-Backbone interact. energy: -0.402 local terms energy: -121.345338 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -31.090 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -337.996734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.996734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996734 (E_RNA) where: Base-Base interactions energy: -232.570 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.971 local terms energy: -104.455443 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -318.226797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226797 (E_RNA) where: Base-Base interactions energy: -209.704 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.112 local terms energy: -108.410950 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -283.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.344269 (E_RNA) where: Base-Base interactions energy: -191.348 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.030 local terms energy: -91.965935 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -138.376411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.376411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.376411 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -48.751 Base-Backbone interact. energy: -0.094 local terms energy: -73.899638 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -2.841 tors. eta vs tors. theta energy: -7.796 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: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -114.242212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242212 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.067 local terms energy: -70.217646 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -111.553843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.553843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.553843 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -27.954 Base-Backbone interact. energy: -0.435 local terms energy: -64.889890 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -399.573108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.573108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.573108 (E_RNA) where: Base-Base interactions energy: -274.324 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.009 local terms energy: -125.240137 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.037 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -394.683975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.683975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.683975 (E_RNA) where: Base-Base interactions energy: -268.399 where: short stacking energy: -118.818 Base-Backbone interact. energy: -2.632 local terms energy: -123.652922 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -388.051377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.051377 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -112.882 Base-Backbone interact. energy: -0.323 local terms energy: -127.039180 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -371.211249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.211249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.211249 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.045 local terms energy: -116.819515 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -12.887 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -321.940077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.940077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940077 (E_RNA) where: Base-Base interactions energy: -223.040 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.002 local terms energy: -98.898402 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -354.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.250667 (E_RNA) where: Base-Base interactions energy: -244.573 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.718 local terms energy: -108.959402 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -295.682563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.682563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.682563 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.856 local terms energy: -102.013069 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -139.449029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.449029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.449029 (E_RNA) where: Base-Base interactions energy: -62.708 where: short stacking energy: -50.334 Base-Backbone interact. energy: -0.264 local terms energy: -76.477270 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -6.800 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -121.130341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.130341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.130341 (E_RNA) where: Base-Base interactions energy: -42.559 where: short stacking energy: -34.225 Base-Backbone interact. energy: -0.196 local terms energy: -78.375412 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -8.213 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -128.423889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.423889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.423889 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -28.668 Base-Backbone interact. energy: 1.402 local terms energy: -67.074107 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -386.420715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.420715 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -120.489 Base-Backbone interact. energy: 0.178 local terms energy: -128.488195 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.952 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -374.295485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.295485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.295485 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.065 local terms energy: -116.804481 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -376.617717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.617717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.617717 (E_RNA) where: Base-Base interactions energy: -248.437 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.000 local terms energy: -128.180507 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -369.097680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.097680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.097680 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.699 local terms energy: -119.859109 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -300.443535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.443535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.443535 (E_RNA) where: Base-Base interactions energy: -204.493 where: short stacking energy: -90.752 Base-Backbone interact. energy: -0.402 local terms energy: -95.548835 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -354.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.929811 (E_RNA) where: Base-Base interactions energy: -247.678 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.310 local terms energy: -106.941508 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -292.264171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.264171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.264171 (E_RNA) where: Base-Base interactions energy: -194.728 where: short stacking energy: -86.011 Base-Backbone interact. energy: -1.038 local terms energy: -96.498426 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -13.859 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -122.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.335855 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -40.618 Base-Backbone interact. energy: -0.330 local terms energy: -79.935105 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -7.991 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -105.930361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.930361 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -37.535 Base-Backbone interact. energy: -1.478 local terms energy: -59.302870 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: 3.988 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -115.775273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.775273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.775273 (E_RNA) where: Base-Base interactions energy: -36.435 where: short stacking energy: -32.612 Base-Backbone interact. energy: -1.256 local terms energy: -78.084126 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -392.234408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.234408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.234408 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.008 local terms energy: -133.286351 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -374.419898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.419898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.419898 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -99.860 Base-Backbone interact. energy: 0.204 local terms energy: -128.453650 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.177 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: 214 Temperature: 1.000000 Total energy: -372.746639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.746639 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -107.896 Base-Backbone interact. energy: -0.161 local terms energy: -124.110085 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.474 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -365.475760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.475760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.475760 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.170 local terms energy: -118.772704 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -364.399731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399731 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.019 local terms energy: -118.311005 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -307.349181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.349181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.349181 (E_RNA) where: Base-Base interactions energy: -212.232 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.665 local terms energy: -94.452431 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -276.390701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.390701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.390701 (E_RNA) where: Base-Base interactions energy: -178.463 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.691 local terms energy: -97.236705 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -131.592990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.592990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.592990 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -42.719 Base-Backbone interact. energy: -0.707 local terms energy: -82.635219 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -105.916700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.916700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.916700 (E_RNA) where: Base-Base interactions energy: -33.954 where: short stacking energy: -22.178 Base-Backbone interact. energy: -1.398 local terms energy: -70.564757 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: 7.252 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -122.782009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.782009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.782009 (E_RNA) where: Base-Base interactions energy: -48.612 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.163 local terms energy: -74.006466 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -5.605 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -396.691563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.691563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.691563 (E_RNA) where: Base-Base interactions energy: -262.196 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.587 local terms energy: -133.908558 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -390.191463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.191463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.191463 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -114.993 Base-Backbone interact. energy: -0.027 local terms energy: -130.045797 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -378.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.373318 (E_RNA) where: Base-Base interactions energy: -256.564 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.462 local terms energy: -121.347058 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.243 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -377.293793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293793 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.317 local terms energy: -128.707034 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -362.880820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.880820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880820 (E_RNA) where: Base-Base interactions energy: -247.909 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.017 local terms energy: -114.955070 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -292.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.907332 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -92.047 Base-Backbone interact. energy: -1.034 local terms energy: -94.774160 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -29.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -295.650708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.650708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.650708 (E_RNA) where: Base-Base interactions energy: -194.527 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.374 local terms energy: -100.749175 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -20.061 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -130.858305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858305 (E_RNA) where: Base-Base interactions energy: -55.668 where: short stacking energy: -41.557 Base-Backbone interact. energy: -0.197 local terms energy: -74.993293 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -121.440482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.440482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.440482 (E_RNA) where: Base-Base interactions energy: -58.331 where: short stacking energy: -39.751 Base-Backbone interact. energy: 0.417 local terms energy: -63.526372 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -112.431573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.431573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.431573 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.366 local terms energy: -70.730954 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: 3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -389.140550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.140550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.140550 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.021 local terms energy: -123.653498 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.926 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -382.187973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.187973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.187973 (E_RNA) where: Base-Base interactions energy: -248.705 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.025 local terms energy: -133.457930 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -377.549892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549892 (E_RNA) where: Base-Base interactions energy: -256.973 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.074 local terms energy: -120.503131 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -372.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.976032 (E_RNA) where: Base-Base interactions energy: -245.228 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.004 local terms energy: -127.743818 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -366.785970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.785970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.785970 (E_RNA) where: Base-Base interactions energy: -246.373 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.584 local terms energy: -119.829555 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -19.276 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -290.231673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.231673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.231673 (E_RNA) where: Base-Base interactions energy: -194.265 where: short stacking energy: -81.506 Base-Backbone interact. energy: -1.110 local terms energy: -94.856772 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -321.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.841412 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -89.096 Base-Backbone interact. energy: 0.596 local terms energy: -102.066236 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -140.108291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.108291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.108291 (E_RNA) where: Base-Base interactions energy: -60.337 where: short stacking energy: -60.337 Base-Backbone interact. energy: -0.101 local terms energy: -79.670165 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -117.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.434180 (E_RNA) where: Base-Base interactions energy: -42.284 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.421 local terms energy: -74.729265 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -104.776919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.776919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.776919 (E_RNA) where: Base-Base interactions energy: -30.279 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.215 local terms energy: -74.282492 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -7.364 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -401.734942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.734942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.734942 (E_RNA) where: Base-Base interactions energy: -271.822 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.591 local terms energy: -129.322770 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -393.489492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.489492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489492 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -117.307 Base-Backbone interact. energy: -0.001 local terms energy: -126.739950 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -369.706437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.706437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706437 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.163 local terms energy: -119.258289 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -369.566979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.566979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566979 (E_RNA) where: Base-Base interactions energy: -253.673 where: short stacking energy: -106.247 Base-Backbone interact. energy: 1.058 local terms energy: -116.951409 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -357.571586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.571586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571586 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.100 local terms energy: -115.015399 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -319.704160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.704160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.704160 (E_RNA) where: Base-Base interactions energy: -220.703 where: short stacking energy: -101.897 Base-Backbone interact. energy: -0.280 local terms energy: -98.721728 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -298.803825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.803825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.803825 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -89.339 Base-Backbone interact. energy: -0.534 local terms energy: -94.559427 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -139.654344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.654344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.654344 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.375 local terms energy: -73.630261 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -129.258785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.258785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.258785 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -25.788 Base-Backbone interact. energy: 0.898 local terms energy: -83.522717 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -105.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.944885 (E_RNA) where: Base-Base interactions energy: -40.039 where: short stacking energy: -36.196 Base-Backbone interact. energy: 0.882 local terms energy: -66.787804 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -384.515843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.515843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.515843 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -111.245 Base-Backbone interact. energy: 0.036 local terms energy: -125.039230 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -389.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891734 (E_RNA) where: Base-Base interactions energy: -253.194 where: short stacking energy: -118.584 Base-Backbone interact. energy: 1.059 local terms energy: -137.756559 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -380.265218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.265218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.265218 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.834 local terms energy: -120.056741 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -367.566688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.566688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.566688 (E_RNA) where: Base-Base interactions energy: -254.667 where: short stacking energy: -104.900 Base-Backbone interact. energy: -0.025 local terms energy: -112.874405 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -361.971613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.971613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.971613 (E_RNA) where: Base-Base interactions energy: -254.781 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.450 local terms energy: -106.740485 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -327.998297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.998297 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -89.134 Base-Backbone interact. energy: -1.134 local terms energy: -110.319656 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -295.824038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.824038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.824038 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.618 local terms energy: -96.609584 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -23.327 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -133.299424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.299424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.299424 (E_RNA) where: Base-Base interactions energy: -56.688 where: short stacking energy: -38.181 Base-Backbone interact. energy: -0.172 local terms energy: -76.439357 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -116.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.084936 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.703 local terms energy: -65.923429 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -11.954 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -109.562704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.562704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.562704 (E_RNA) where: Base-Base interactions energy: -49.833 where: short stacking energy: -34.090 Base-Backbone interact. energy: 1.985 local terms energy: -61.714784 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: 3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -396.860520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.860520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860520 (E_RNA) where: Base-Base interactions energy: -270.469 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.305 local terms energy: -126.087268 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -387.255696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.255696 (E_RNA) where: Base-Base interactions energy: -264.157 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.001 local terms energy: -123.097303 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.081 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -380.819544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.819544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.819544 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.128 local terms energy: -122.554490 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -366.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.993360 (E_RNA) where: Base-Base interactions energy: -252.852 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.003 local terms energy: -114.137985 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -365.030096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.030096 (E_RNA) where: Base-Base interactions energy: -244.377 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.168 local terms energy: -120.486021 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -281.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.380658 (E_RNA) where: Base-Base interactions energy: -173.324 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.120 local terms energy: -107.936107 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -296.880988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.880988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.880988 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -86.081 Base-Backbone interact. energy: -0.156 local terms energy: -102.568842 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -120.783220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.783220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.783220 (E_RNA) where: Base-Base interactions energy: -45.011 where: short stacking energy: -39.489 Base-Backbone interact. energy: -0.594 local terms energy: -75.178691 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: 2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -113.333355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.333355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.333355 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.379 local terms energy: -67.357793 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -5.373 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: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -111.444385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.444385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.444385 (E_RNA) where: Base-Base interactions energy: -41.416 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.734 local terms energy: -69.294718 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -399.270639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.270639 (E_RNA) where: Base-Base interactions energy: -270.375 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.005 local terms energy: -128.891037 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -389.422374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.422374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.422374 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.280 local terms energy: -118.699923 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -372.047786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.047786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.047786 (E_RNA) where: Base-Base interactions energy: -257.529 where: short stacking energy: -112.584 Base-Backbone interact. energy: -1.257 local terms energy: -113.261796 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -371.741426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741426 (E_RNA) where: Base-Base interactions energy: -253.163 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.334 local terms energy: -118.244617 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.266 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -369.729457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.729457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.729457 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.006 local terms energy: -113.393992 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -304.666198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.666198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.666198 (E_RNA) where: Base-Base interactions energy: -219.896 where: short stacking energy: -103.444 Base-Backbone interact. energy: -1.179 local terms energy: -83.591827 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -326.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.496081 (E_RNA) where: Base-Base interactions energy: -214.817 where: short stacking energy: -90.719 Base-Backbone interact. energy: -0.897 local terms energy: -110.781434 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -152.029357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.029357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.029357 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -41.265 Base-Backbone interact. energy: -0.993 local terms energy: -72.748029 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -118.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.140770 (E_RNA) where: Base-Base interactions energy: -41.529 where: short stacking energy: -41.210 Base-Backbone interact. energy: -0.220 local terms energy: -76.391705 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.240 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -112.399996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.399996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.399996 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -19.767 Base-Backbone interact. energy: -0.807 local terms energy: -66.740832 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -389.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976569 (E_RNA) where: Base-Base interactions energy: -271.200 where: short stacking energy: -121.181 Base-Backbone interact. energy: 0.204 local terms energy: -118.979810 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -33.369 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -386.176588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.176588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.176588 (E_RNA) where: Base-Base interactions energy: -273.802 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.399 local terms energy: -111.975500 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -376.918870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.918870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.918870 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.551 local terms energy: -124.802323 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -19.775 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -380.636200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.636200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.636200 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.135 local terms energy: -125.368255 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.238 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -360.402353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.402353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.402353 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.764 local terms energy: -115.742001 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -312.159503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.159503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159503 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -96.118 Base-Backbone interact. energy: 1.773 local terms energy: -101.835402 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -276.868452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.868452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.868452 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.295 local terms energy: -75.503480 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -128.695234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.695234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.695234 (E_RNA) where: Base-Base interactions energy: -61.297 where: short stacking energy: -32.725 Base-Backbone interact. energy: 0.228 local terms energy: -67.626847 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -123.548343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.548343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.548343 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -39.134 Base-Backbone interact. energy: -0.822 local terms energy: -71.739048 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -107.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.008573 (E_RNA) where: Base-Base interactions energy: -38.011 where: short stacking energy: -35.140 Base-Backbone interact. energy: 0.576 local terms energy: -69.573494 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -383.365040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365040 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -114.932 Base-Backbone interact. energy: -0.517 local terms energy: -123.346476 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -380.896659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.896659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.896659 (E_RNA) where: Base-Base interactions energy: -262.289 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.007 local terms energy: -118.600448 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -369.572915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.572915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.572915 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -107.311 Base-Backbone interact. energy: 0.150 local terms energy: -113.316860 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -352.304142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.304142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.304142 (E_RNA) where: Base-Base interactions energy: -237.430 where: short stacking energy: -94.702 Base-Backbone interact. energy: -0.228 local terms energy: -114.646378 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -355.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.279823 (E_RNA) where: Base-Base interactions energy: -238.402 where: short stacking energy: -112.392 Base-Backbone interact. energy: 1.584 local terms energy: -118.462318 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -312.093872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.093872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.093872 (E_RNA) where: Base-Base interactions energy: -203.512 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.192 local terms energy: -108.389896 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -272.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.975547 (E_RNA) where: Base-Base interactions energy: -171.978 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.757 local terms energy: -100.240975 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -133.142700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.142700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.142700 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.034 local terms energy: -77.362006 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -112.475705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.475705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.475705 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -33.872 Base-Backbone interact. energy: -0.229 local terms energy: -71.082847 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -7.173 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -108.047857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047857 (E_RNA) where: Base-Base interactions energy: -38.227 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.245 local terms energy: -69.575018 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -0.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -393.088156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088156 (E_RNA) where: Base-Base interactions energy: -268.650 where: short stacking energy: -123.781 Base-Backbone interact. energy: -0.670 local terms energy: -123.767186 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -15.433 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -396.935250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.935250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.935250 (E_RNA) where: Base-Base interactions energy: -265.513 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.035 local terms energy: -131.387145 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -378.395433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.395433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.395433 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.403 local terms energy: -119.855558 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -376.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.176792 (E_RNA) where: Base-Base interactions energy: -246.369 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.001 local terms energy: -129.806574 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.305 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -366.330483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.330483 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.127 local terms energy: -117.421860 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.374 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -293.176241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.176241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.176241 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -80.328 Base-Backbone interact. energy: -0.079 local terms energy: -98.494530 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -22.370 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -250.880943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.880943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.880943 (E_RNA) where: Base-Base interactions energy: -157.954 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.761 local terms energy: -92.166383 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -112.691426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.691426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.691426 (E_RNA) where: Base-Base interactions energy: -50.329 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.158 local terms energy: -62.204286 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -8.752 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -111.013916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.013916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.013916 (E_RNA) where: Base-Base interactions energy: -43.507 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.126 local terms energy: -67.381806 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -103.203881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.203881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.203881 (E_RNA) where: Base-Base interactions energy: -31.903 where: short stacking energy: -30.194 Base-Backbone interact. energy: 1.297 local terms energy: -72.598043 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -400.160770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.160770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.160770 (E_RNA) where: Base-Base interactions energy: -273.166 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.001 local terms energy: -126.994130 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.574 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -384.374993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.374993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.374993 (E_RNA) where: Base-Base interactions energy: -259.154 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.007 local terms energy: -125.213826 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -19.230 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -385.504978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.504978 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.000 local terms energy: -123.791266 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -20.959 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -364.807699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807699 (E_RNA) where: Base-Base interactions energy: -247.700 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.005 local terms energy: -117.102237 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -29.642 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -374.996416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996416 (E_RNA) where: Base-Base interactions energy: -253.464 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.022 local terms energy: -121.510099 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -35.298 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -298.820186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820186 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -88.040 Base-Backbone interact. energy: 0.414 local terms energy: -99.439094 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -242.664477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.664477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.664477 (E_RNA) where: Base-Base interactions energy: -154.438 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.953 local terms energy: -87.273965 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -19.446 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -131.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.524469 (E_RNA) where: Base-Base interactions energy: -57.847 where: short stacking energy: -44.049 Base-Backbone interact. energy: 0.363 local terms energy: -74.039940 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -119.253812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.253812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.253812 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.246 local terms energy: -76.481886 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -4.807 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -107.198328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.198328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.198328 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.170 local terms energy: -64.303092 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -399.658707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.658707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.658707 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -121.729 Base-Backbone interact. energy: 0.009 local terms energy: -130.252495 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -389.407862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.407862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.407862 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.033 local terms energy: -126.205147 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -380.409745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.409745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.409745 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.519 local terms energy: -117.794387 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -372.329620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.329620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.329620 (E_RNA) where: Base-Base interactions energy: -250.783 where: short stacking energy: -111.586 Base-Backbone interact. energy: -1.690 local terms energy: -119.856864 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -376.939553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.939553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.939553 (E_RNA) where: Base-Base interactions energy: -256.846 where: short stacking energy: -112.577 Base-Backbone interact. energy: 1.237 local terms energy: -121.330792 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.794 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -288.142571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.142571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.142571 (E_RNA) where: Base-Base interactions energy: -190.159 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.887 local terms energy: -97.097289 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -299.398313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.398313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.398313 (E_RNA) where: Base-Base interactions energy: -207.099 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.258 local terms energy: -92.041008 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -132.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.612931 (E_RNA) where: Base-Base interactions energy: -52.838 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.023 local terms energy: -79.751913 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -119.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.880133 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -42.443 Base-Backbone interact. energy: -0.311 local terms energy: -69.951326 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -108.426461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.426461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426461 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.331 local terms energy: -65.257159 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -392.458839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.458839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.458839 (E_RNA) where: Base-Base interactions energy: -267.141 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.294 local terms energy: -125.024534 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -382.538115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.538115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538115 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.026 local terms energy: -126.126674 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -363.034839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.034839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.034839 (E_RNA) where: Base-Base interactions energy: -248.932 where: short stacking energy: -110.125 Base-Backbone interact. energy: -0.738 local terms energy: -113.365346 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -31.419 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -361.748357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.748357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.748357 (E_RNA) where: Base-Base interactions energy: -246.712 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.667 local terms energy: -114.368658 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.460 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -356.338827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.338827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.338827 (E_RNA) where: Base-Base interactions energy: -243.433 where: short stacking energy: -108.272 Base-Backbone interact. energy: 0.503 local terms energy: -113.408387 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -286.326038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.326038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.326038 (E_RNA) where: Base-Base interactions energy: -199.794 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.898 local terms energy: -85.634304 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -295.796881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.796881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.796881 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.313 local terms energy: -99.290681 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -133.211519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.211519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.211519 (E_RNA) where: Base-Base interactions energy: -51.127 where: short stacking energy: -50.853 Base-Backbone interact. energy: 0.049 local terms energy: -82.132905 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -14.273 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -101.461255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.461255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.461255 (E_RNA) where: Base-Base interactions energy: -29.726 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.143 local terms energy: -71.592327 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -108.164464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.164464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.164464 (E_RNA) where: Base-Base interactions energy: -29.285 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.095 local terms energy: -78.784083 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -396.962798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962798 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.811 local terms energy: -126.570085 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -391.338061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.338061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.338061 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.032 local terms energy: -126.191138 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -371.287935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.287935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.287935 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -108.855 Base-Backbone interact. energy: -0.481 local terms energy: -115.447187 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -18.866 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: 227 Temperature: 1.050000 Total energy: -360.384099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.384099 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.955 local terms energy: -113.369572 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -18.929 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: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -369.051917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.051917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.051917 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.938 local terms energy: -111.937942 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -324.652167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.652167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.652167 (E_RNA) where: Base-Base interactions energy: -225.889 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.621 local terms energy: -98.142092 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -281.391006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.391006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.391006 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.769 local terms energy: -94.963762 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -19.153 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: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -136.063383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.063383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.063383 (E_RNA) where: Base-Base interactions energy: -56.988 where: short stacking energy: -53.139 Base-Backbone interact. energy: -2.018 local terms energy: -77.057074 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -108.854176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.854176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.854176 (E_RNA) where: Base-Base interactions energy: -40.789 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.543 local terms energy: -67.521961 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -2.664 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: 227 Temperature: 1.350000 Total energy: -121.333542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.333542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.333542 (E_RNA) where: Base-Base interactions energy: -51.044 where: short stacking energy: -46.978 Base-Backbone interact. energy: -0.681 local terms energy: -69.608575 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -391.233637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.233637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.233637 (E_RNA) where: Base-Base interactions energy: -271.518 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.008 local terms energy: -119.707845 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -380.469967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.469967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.469967 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.103 local terms energy: -121.498195 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -359.322459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.322459 (E_RNA) where: Base-Base interactions energy: -240.228 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.115 local terms energy: -118.979200 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -371.184667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.184667 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.010 local terms energy: -115.748381 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -382.491328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.491328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.491328 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.309 local terms energy: -126.517681 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -308.704915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.704915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.704915 (E_RNA) where: Base-Base interactions energy: -204.397 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.063 local terms energy: -104.245112 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -264.079807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.079807 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -75.283 Base-Backbone interact. energy: -0.857 local terms energy: -79.082623 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -109.369956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.369956 (E_RNA) where: Base-Base interactions energy: -41.384 where: short stacking energy: -30.470 Base-Backbone interact. energy: -0.374 local terms energy: -67.612399 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -4.677 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -112.995775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.995775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.995775 (E_RNA) where: Base-Base interactions energy: -52.801 where: short stacking energy: -45.503 Base-Backbone interact. energy: -0.062 local terms energy: -60.132884 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -117.039653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.039653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.039653 (E_RNA) where: Base-Base interactions energy: -51.537 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.121 local terms energy: -65.381387 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -5.935 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: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -396.825802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.825802 (E_RNA) where: Base-Base interactions energy: -268.732 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.593 local terms energy: -127.501357 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -389.114406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.114406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.114406 (E_RNA) where: Base-Base interactions energy: -263.576 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.779 local terms energy: -124.759695 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -386.192307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192307 (E_RNA) where: Base-Base interactions energy: -259.962 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.003 local terms energy: -126.227450 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -38.146 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: 229 Temperature: 1.050000 Total energy: -371.415318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.415318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.415318 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.595 local terms energy: -107.629539 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -14.898 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -356.515280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.515280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.515280 (E_RNA) where: Base-Base interactions energy: -245.706 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.013 local terms energy: -110.796494 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -317.310961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.310961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.310961 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.426 local terms energy: -106.041104 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -249.974785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.974785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.974785 (E_RNA) where: Base-Base interactions energy: -153.826 where: short stacking energy: -67.565 Base-Backbone interact. energy: 1.341 local terms energy: -97.489294 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.164 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -129.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669424 (E_RNA) where: Base-Base interactions energy: -43.522 where: short stacking energy: -43.522 Base-Backbone interact. energy: -0.869 local terms energy: -85.278730 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -119.242245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.242245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.242245 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -31.405 Base-Backbone interact. energy: -0.804 local terms energy: -77.814502 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: 4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -109.020715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.020715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.020715 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -36.183 Base-Backbone interact. energy: 0.475 local terms energy: -61.642386 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -391.392545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.392545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.392545 (E_RNA) where: Base-Base interactions energy: -267.458 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.012 local terms energy: -123.922553 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -385.543826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.543826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543826 (E_RNA) where: Base-Base interactions energy: -264.885 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.001 local terms energy: -120.657570 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -376.234650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.234650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234650 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.049 local terms energy: -129.450416 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -22.196 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -364.831287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831287 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -116.145 Base-Backbone interact. energy: 0.317 local terms energy: -110.508047 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -356.236205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.236205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.236205 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.174 local terms energy: -110.771783 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -335.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.152371 (E_RNA) where: Base-Base interactions energy: -237.730 where: short stacking energy: -101.947 Base-Backbone interact. energy: 0.666 local terms energy: -98.089038 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -275.442831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.442831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.442831 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -71.741 Base-Backbone interact. energy: -1.422 local terms energy: -98.610056 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -122.859691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.859691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.859691 (E_RNA) where: Base-Base interactions energy: -46.861 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.007 local terms energy: -75.991649 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -12.526 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -115.723175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.723175 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -29.399 Base-Backbone interact. energy: 2.276 local terms energy: -70.245509 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: 6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -103.509458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.509458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.509458 (E_RNA) where: Base-Base interactions energy: -24.118 where: short stacking energy: -24.096 Base-Backbone interact. energy: -0.059 local terms energy: -79.332550 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -397.467144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.467144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.467144 (E_RNA) where: Base-Base interactions energy: -270.157 where: short stacking energy: -116.587 Base-Backbone interact. energy: 1.041 local terms energy: -128.351386 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -387.805329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.805329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.805329 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -122.663 Base-Backbone interact. energy: -0.405 local terms energy: -128.950090 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -379.208388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208388 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -112.455 Base-Backbone interact. energy: -1.232 local terms energy: -123.842092 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.202 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -353.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.623763 (E_RNA) where: Base-Base interactions energy: -242.855 where: short stacking energy: -106.467 Base-Backbone interact. energy: -0.006 local terms energy: -110.763555 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -26.319 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -356.129151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.129151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129151 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -109.817 Base-Backbone interact. energy: -0.596 local terms energy: -111.487371 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -279.485474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.485474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.485474 (E_RNA) where: Base-Base interactions energy: -191.092 where: short stacking energy: -77.504 Base-Backbone interact. energy: -0.176 local terms energy: -88.217871 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -318.217205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.217205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.217205 (E_RNA) where: Base-Base interactions energy: -221.301 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.500 local terms energy: -96.416680 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -130.022788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.022788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.022788 (E_RNA) where: Base-Base interactions energy: -43.659 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.126 local terms energy: -86.238114 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -130.232574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.232574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.232574 (E_RNA) where: Base-Base interactions energy: -60.412 where: short stacking energy: -35.303 Base-Backbone interact. energy: -0.198 local terms energy: -69.622653 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -99.924775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.924775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.924775 (E_RNA) where: Base-Base interactions energy: -31.974 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.593 local terms energy: -67.358534 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -0.013 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -391.623879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623879 (E_RNA) where: Base-Base interactions energy: -258.736 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.103 local terms energy: -132.785193 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.784 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -389.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.660026 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.279 local terms energy: -122.773101 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -372.907711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.907711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907711 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -116.244 Base-Backbone interact. energy: -0.020 local terms energy: -116.014264 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -370.366219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.366219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.366219 (E_RNA) where: Base-Base interactions energy: -246.201 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.037 local terms energy: -124.128222 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -354.730040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.730040 (E_RNA) where: Base-Base interactions energy: -244.970 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.100 local terms energy: -109.660219 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -299.532808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.532808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532808 (E_RNA) where: Base-Base interactions energy: -199.529 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.271 local terms energy: -99.733174 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -312.797056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.797056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.797056 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.045 local terms energy: -104.837497 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -129.868039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.868039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.868039 (E_RNA) where: Base-Base interactions energy: -51.461 where: short stacking energy: -38.101 Base-Backbone interact. energy: -0.742 local terms energy: -77.665096 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -114.665079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.665079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.665079 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -43.270 Base-Backbone interact. energy: 3.074 local terms energy: -74.172986 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -8.970 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: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -112.534667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.534667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.534667 (E_RNA) where: Base-Base interactions energy: -61.648 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.189 local terms energy: -50.698452 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: 5.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -393.375873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.375873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.375873 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.704 local terms energy: -132.110442 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -382.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.604412 (E_RNA) where: Base-Base interactions energy: -258.851 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.078 local terms energy: -123.674853 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.328 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -375.396598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.396598 (E_RNA) where: Base-Base interactions energy: -254.268 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.433 local terms energy: -120.695520 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -378.256343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.256343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.256343 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -118.234 Base-Backbone interact. energy: 0.139 local terms energy: -122.570590 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -362.369984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369984 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.116 local terms energy: -112.588008 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.143 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -327.509811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.509811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.509811 (E_RNA) where: Base-Base interactions energy: -220.132 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.119 local terms energy: -107.258760 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -293.612036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.612036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.612036 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.311 local terms energy: -95.043188 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -134.616647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.616647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.616647 (E_RNA) where: Base-Base interactions energy: -53.870 where: short stacking energy: -42.000 Base-Backbone interact. energy: -0.267 local terms energy: -80.479830 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -112.987305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.987305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.987305 (E_RNA) where: Base-Base interactions energy: -37.787 where: short stacking energy: -35.018 Base-Backbone interact. energy: -0.232 local terms energy: -74.968470 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -6.630 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -112.858910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.858910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.858910 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -39.556 Base-Backbone interact. energy: 0.759 local terms energy: -68.605452 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -389.403749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.403749 (E_RNA) where: Base-Base interactions energy: -264.233 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.511 local terms energy: -124.660598 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -385.302670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.302670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302670 (E_RNA) where: Base-Base interactions energy: -271.039 where: short stacking energy: -122.973 Base-Backbone interact. energy: -0.001 local terms energy: -114.263050 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -371.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.936308 (E_RNA) where: Base-Base interactions energy: -252.136 where: short stacking energy: -116.495 Base-Backbone interact. energy: -2.053 local terms energy: -117.747059 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.847 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -346.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.362596 (E_RNA) where: Base-Base interactions energy: -224.492 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.292 local terms energy: -121.578000 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -335.966548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.966548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.966548 (E_RNA) where: Base-Base interactions energy: -230.736 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.042 local terms energy: -105.188498 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -354.496929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496929 (E_RNA) where: Base-Base interactions energy: -241.992 where: short stacking energy: -110.413 Base-Backbone interact. energy: -0.282 local terms energy: -112.222893 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -267.332535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.332535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.332535 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -67.680 Base-Backbone interact. energy: -0.376 local terms energy: -101.222287 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -19.551 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -122.615907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.615907 (E_RNA) where: Base-Base interactions energy: -49.457 where: short stacking energy: -26.762 Base-Backbone interact. energy: 0.504 local terms energy: -73.663417 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: 2.145 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -111.198301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.198301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.198301 (E_RNA) where: Base-Base interactions energy: -38.738 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.811 local terms energy: -71.649137 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -114.564514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.564514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.564514 (E_RNA) where: Base-Base interactions energy: -47.361 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.196 local terms energy: -67.006938 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -1.480 tors. eta vs tors. theta energy: -4.857 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -390.728438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.728438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.728438 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.001 local terms energy: -122.828528 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -385.445840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445840 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -119.881 Base-Backbone interact. energy: -2.170 local terms energy: -123.641050 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -374.570370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570370 (E_RNA) where: Base-Base interactions energy: -249.382 where: short stacking energy: -110.670 Base-Backbone interact. energy: -0.004 local terms energy: -125.183961 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -370.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.728982 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.257 local terms energy: -117.513306 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -345.870201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.870201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.870201 (E_RNA) where: Base-Base interactions energy: -232.764 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.162 local terms energy: -112.944222 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.691 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: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -346.017003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.017003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.017003 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -102.457 Base-Backbone interact. energy: -0.676 local terms energy: -112.176350 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -226.045872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.045872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.045872 (E_RNA) where: Base-Base interactions energy: -150.472 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.142 local terms energy: -75.432448 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -12.178 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -123.755835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.755835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.755835 (E_RNA) where: Base-Base interactions energy: -35.975 where: short stacking energy: -30.385 Base-Backbone interact. energy: -1.712 local terms energy: -86.068611 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -116.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342533 (E_RNA) where: Base-Base interactions energy: -48.637 where: short stacking energy: -44.183 Base-Backbone interact. energy: -0.502 local terms energy: -67.203646 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -102.546070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.546070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.546070 (E_RNA) where: Base-Base interactions energy: -37.409 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.415 local terms energy: -64.722254 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: 5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -397.176176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.176176 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.008 local terms energy: -134.403614 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -387.014382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.014382 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.005 local terms energy: -124.909697 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -382.628787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.628787 (E_RNA) where: Base-Base interactions energy: -258.611 where: short stacking energy: -120.712 Base-Backbone interact. energy: -0.007 local terms energy: -124.011042 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -370.560254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.560254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.560254 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -113.985 Base-Backbone interact. energy: -0.002 local terms energy: -113.019902 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -35.456 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: 236 Temperature: 1.100000 Total energy: -352.272995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.272995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.272995 (E_RNA) where: Base-Base interactions energy: -234.849 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.247 local terms energy: -117.176851 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -30.644 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -321.981587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.981587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981587 (E_RNA) where: Base-Base interactions energy: -214.655 where: short stacking energy: -84.048 Base-Backbone interact. energy: -0.551 local terms energy: -106.775112 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.987 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -233.251707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.251707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.251707 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -64.804 Base-Backbone interact. energy: -0.869 local terms energy: -87.291879 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -124.559943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.559943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.559943 (E_RNA) where: Base-Base interactions energy: -46.393 where: short stacking energy: -30.383 Base-Backbone interact. energy: 0.473 local terms energy: -78.639641 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -117.543127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.543127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.543127 (E_RNA) where: Base-Base interactions energy: -56.592 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.392 local terms energy: -60.558322 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -131.426638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.426638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.426638 (E_RNA) where: Base-Base interactions energy: -53.182 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.341 local terms energy: -77.903787 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -1.030 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -390.109524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.109524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.109524 (E_RNA) where: Base-Base interactions energy: -269.342 where: short stacking energy: -117.945 Base-Backbone interact. energy: 0.553 local terms energy: -121.320730 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -385.838876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.838876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.838876 (E_RNA) where: Base-Base interactions energy: -267.938 where: short stacking energy: -124.302 Base-Backbone interact. energy: -0.673 local terms energy: -117.227921 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -380.528745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.528745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.528745 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.637 local terms energy: -119.898022 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.554 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -377.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771132 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.024 local terms energy: -114.635764 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -368.436585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.436585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.436585 (E_RNA) where: Base-Base interactions energy: -250.235 where: short stacking energy: -114.436 Base-Backbone interact. energy: 0.099 local terms energy: -118.300783 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -315.012187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.012187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.012187 (E_RNA) where: Base-Base interactions energy: -217.028 where: short stacking energy: -93.225 Base-Backbone interact. energy: -0.633 local terms energy: -97.350265 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -227.776086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.776086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.776086 (E_RNA) where: Base-Base interactions energy: -136.796 where: short stacking energy: -61.162 Base-Backbone interact. energy: -1.730 local terms energy: -89.250174 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -12.255 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -131.948304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.948304 (E_RNA) where: Base-Base interactions energy: -66.018 where: short stacking energy: -46.993 Base-Backbone interact. energy: -0.112 local terms energy: -65.817570 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -158.243704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.243704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.243704 (E_RNA) where: Base-Base interactions energy: -80.722 where: short stacking energy: -47.181 Base-Backbone interact. energy: 1.208 local terms energy: -78.729276 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -101.684871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684871 (E_RNA) where: Base-Base interactions energy: -39.302 where: short stacking energy: -39.302 Base-Backbone interact. energy: -1.603 local terms energy: -60.780237 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -398.685512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.685512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.685512 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.002 local terms energy: -132.092678 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -386.205182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.205182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205182 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.045 local terms energy: -128.463032 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -382.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.688310 (E_RNA) where: Base-Base interactions energy: -260.909 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.001 local terms energy: -121.778074 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -379.351437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.351437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.351437 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.001 local terms energy: -115.326703 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -323.583739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.583739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583739 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -93.766 Base-Backbone interact. energy: -0.101 local terms energy: -102.344988 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -362.425848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.425848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.425848 (E_RNA) where: Base-Base interactions energy: -252.786 where: short stacking energy: -113.393 Base-Backbone interact. energy: -0.891 local terms energy: -108.748334 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -229.806407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.806407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.806407 (E_RNA) where: Base-Base interactions energy: -134.994 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.832 local terms energy: -93.981041 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -129.020977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.020977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.020977 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -35.264 Base-Backbone interact. energy: -0.157 local terms energy: -85.142591 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -159.811663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.811663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.811663 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -51.172 Base-Backbone interact. energy: -0.395 local terms energy: -78.435288 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -7.762 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -103.873934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.873934 (E_RNA) where: Base-Base interactions energy: -31.986 where: short stacking energy: -30.523 Base-Backbone interact. energy: -0.100 local terms energy: -71.787613 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -398.482205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.482205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.482205 (E_RNA) where: Base-Base interactions energy: -272.607 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.596 local terms energy: -125.278920 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.414 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -384.799434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799434 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.081 local terms energy: -128.127467 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.403 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: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -372.021655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.021655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021655 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.591 local terms energy: -112.776947 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.860 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -369.696089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.696089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696089 (E_RNA) where: Base-Base interactions energy: -259.208 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.002 local terms energy: -110.485820 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -338.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.107455 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -85.902 Base-Backbone interact. energy: 0.815 local terms energy: -106.361421 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -364.150912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.150912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.150912 (E_RNA) where: Base-Base interactions energy: -248.101 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.186 local terms energy: -115.863751 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -31.136 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -225.652934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.652934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.652934 (E_RNA) where: Base-Base interactions energy: -135.933 where: short stacking energy: -70.320 Base-Backbone interact. energy: -0.093 local terms energy: -89.626851 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -12.222 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -122.817656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.817656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.817656 (E_RNA) where: Base-Base interactions energy: -49.565 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.117 local terms energy: -73.135218 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -10.435 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -112.782204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.782204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.782204 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.626 local terms energy: -68.317689 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -3.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -113.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.430462 (E_RNA) where: Base-Base interactions energy: -48.761 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.100 local terms energy: -64.570173 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -398.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.250872 (E_RNA) where: Base-Base interactions energy: -266.452 where: short stacking energy: -124.987 Base-Backbone interact. energy: 0.976 local terms energy: -132.774717 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -396.856751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.856751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.856751 (E_RNA) where: Base-Base interactions energy: -271.511 where: short stacking energy: -130.660 Base-Backbone interact. energy: -0.165 local terms energy: -125.180122 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -379.980466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980466 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.008 local terms energy: -125.088170 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -365.515879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.515879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.515879 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.032 local terms energy: -116.865729 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -350.979757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.979757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.979757 (E_RNA) where: Base-Base interactions energy: -239.708 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.334 local terms energy: -110.937572 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -330.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.881163 (E_RNA) where: Base-Base interactions energy: -217.034 where: short stacking energy: -91.996 Base-Backbone interact. energy: -1.481 local terms energy: -112.366858 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -242.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.596898 (E_RNA) where: Base-Base interactions energy: -158.995 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.518 local terms energy: -83.084268 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -124.899216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.899216 (E_RNA) where: Base-Base interactions energy: -50.137 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.287 local terms energy: -74.475367 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -5.717 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -108.997246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.997246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.997246 (E_RNA) where: Base-Base interactions energy: -34.382 where: short stacking energy: -29.450 Base-Backbone interact. energy: -0.681 local terms energy: -73.933465 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -101.447103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.447103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.447103 (E_RNA) where: Base-Base interactions energy: -45.724 where: short stacking energy: -35.108 Base-Backbone interact. energy: -0.806 local terms energy: -54.916482 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -394.382337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.382337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.382337 (E_RNA) where: Base-Base interactions energy: -272.465 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.000 local terms energy: -121.916814 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -390.759171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.759171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759171 (E_RNA) where: Base-Base interactions energy: -267.508 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.001 local terms energy: -123.250440 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -369.293817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.293817 (E_RNA) where: Base-Base interactions energy: -248.388 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.005 local terms energy: -120.900599 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -20.085 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -372.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.010273 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.312 local terms energy: -109.799631 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -385.543561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.543561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543561 (E_RNA) where: Base-Base interactions energy: -255.752 where: short stacking energy: -111.617 Base-Backbone interact. energy: -0.019 local terms energy: -129.772733 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -321.227673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.227673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.227673 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.617 local terms energy: -100.228217 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -22.676 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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -281.048605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.048605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.048605 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.351 local terms energy: -95.240113 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -25.090 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -137.839833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.839833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.839833 (E_RNA) where: Base-Base interactions energy: -56.632 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.193 local terms energy: -81.014692 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -119.705279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.705279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.705279 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.291 local terms energy: -69.250819 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -113.641497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.641497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.641497 (E_RNA) where: Base-Base interactions energy: -51.260 where: short stacking energy: -39.009 Base-Backbone interact. energy: -0.898 local terms energy: -61.484292 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -397.408867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.408867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.408867 (E_RNA) where: Base-Base interactions energy: -267.942 where: short stacking energy: -117.649 Base-Backbone interact. energy: -1.882 local terms energy: -127.584900 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -388.784611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784611 (E_RNA) where: Base-Base interactions energy: -258.658 where: short stacking energy: -118.020 Base-Backbone interact. energy: -0.032 local terms energy: -130.093997 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -23.191 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -373.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.796840 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -115.268 Base-Backbone interact. energy: -0.783 local terms energy: -124.185425 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -36.328 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -363.247881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.247881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.247881 (E_RNA) where: Base-Base interactions energy: -245.535 where: short stacking energy: -108.581 Base-Backbone interact. energy: -0.341 local terms energy: -117.372121 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -32.194 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -358.991794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.991794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.991794 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.035 local terms energy: -115.432692 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -17.568 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -319.810017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.810017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.810017 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.582 local terms energy: -89.490406 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -274.047135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.047135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.047135 (E_RNA) where: Base-Base interactions energy: -180.356 where: short stacking energy: -79.885 Base-Backbone interact. energy: -0.113 local terms energy: -93.578069 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -19.723 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -122.456191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.456191 (E_RNA) where: Base-Base interactions energy: -40.949 where: short stacking energy: -30.027 Base-Backbone interact. energy: -0.984 local terms energy: -80.523449 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -119.084336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.084336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.084336 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.145 local terms energy: -53.231110 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.534805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.534805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.534805 (E_RNA) where: Base-Base interactions energy: -34.554 where: short stacking energy: -26.881 Base-Backbone interact. energy: 2.468 local terms energy: -75.448380 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 1.320 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: 243 Temperature: 0.900000 Total energy: -395.852316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.852316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.852316 (E_RNA) where: Base-Base interactions energy: -272.444 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.002 local terms energy: -123.406637 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -386.220314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.220314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.220314 (E_RNA) where: Base-Base interactions energy: -260.685 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.003 local terms energy: -125.532373 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.679 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -379.102787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.102787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.102787 (E_RNA) where: Base-Base interactions energy: -249.806 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.089 local terms energy: -129.207830 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -370.146437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.146437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146437 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -117.637 Base-Backbone interact. energy: -0.014 local terms energy: -109.056524 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.161 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -353.283993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.283993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.283993 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -106.468 Base-Backbone interact. energy: -0.043 local terms energy: -106.634187 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -28.824 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -299.042293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.042293 (E_RNA) where: Base-Base interactions energy: -196.624 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.535 local terms energy: -101.883058 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -304.221494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.221494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.221494 (E_RNA) where: Base-Base interactions energy: -208.654 where: short stacking energy: -86.220 Base-Backbone interact. energy: -0.118 local terms energy: -95.449255 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -128.699016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.699016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.699016 (E_RNA) where: Base-Base interactions energy: -58.671 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.739 local terms energy: -69.288962 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -4.758 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: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -113.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.108023 (E_RNA) where: Base-Base interactions energy: -48.464 where: short stacking energy: -42.568 Base-Backbone interact. energy: 1.841 local terms energy: -66.485767 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -6.418 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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -100.631907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.631907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.631907 (E_RNA) where: Base-Base interactions energy: -39.460 where: short stacking energy: -34.356 Base-Backbone interact. energy: 0.065 local terms energy: -61.236063 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: 0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -389.526664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.526664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.526664 (E_RNA) where: Base-Base interactions energy: -263.110 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.009 local terms energy: -126.408114 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.748 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: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -383.686736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686736 (E_RNA) where: Base-Base interactions energy: -257.621 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.095 local terms energy: -125.970289 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -378.621998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.621998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.621998 (E_RNA) where: Base-Base interactions energy: -248.819 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.035 local terms energy: -129.768891 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.119 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -362.164158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.164158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.164158 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.119 local terms energy: -116.057936 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -360.673161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.673161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.673161 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -110.511 Base-Backbone interact. energy: -0.017 local terms energy: -113.269450 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.728 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -295.022632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.022632 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.466 local terms energy: -98.931839 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -21.672 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -326.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.342701 (E_RNA) where: Base-Base interactions energy: -232.666 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.154 local terms energy: -93.522471 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -119.441038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.441038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.441038 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -46.887 Base-Backbone interact. energy: -0.180 local terms energy: -71.767357 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -121.962970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.962970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.962970 (E_RNA) where: Base-Base interactions energy: -70.257 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.545 local terms energy: -51.160754 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -142.855253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.855253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.855253 (E_RNA) where: Base-Base interactions energy: -67.559 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.905 local terms energy: -74.391294 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -2.095 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -397.166994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.166994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.166994 (E_RNA) where: Base-Base interactions energy: -267.856 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.279 local terms energy: -129.031319 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.001 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -383.316573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.316573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.316573 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.153 local terms energy: -120.490191 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -19.767 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: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -379.832045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.832045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.832045 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.437 local terms energy: -120.048728 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -35.177 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -374.811200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.811200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.811200 (E_RNA) where: Base-Base interactions energy: -248.603 where: short stacking energy: -104.716 Base-Backbone interact. energy: -1.100 local terms energy: -125.108429 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -369.333290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.333290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.333290 (E_RNA) where: Base-Base interactions energy: -251.955 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.262 local terms energy: -117.116371 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.015 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -332.123990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.123990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.123990 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -90.229 Base-Backbone interact. energy: -0.910 local terms energy: -120.839553 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -288.849416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.849416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.849416 (E_RNA) where: Base-Base interactions energy: -179.669 where: short stacking energy: -75.669 Base-Backbone interact. energy: -0.698 local terms energy: -108.482888 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -127.740015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.740015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.740015 (E_RNA) where: Base-Base interactions energy: -48.948 where: short stacking energy: -37.343 Base-Backbone interact. energy: -0.212 local terms energy: -78.580651 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -17.247 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -109.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960875 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.220 local terms energy: -68.459145 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -103.260817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.260817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.260817 (E_RNA) where: Base-Base interactions energy: -34.730 where: short stacking energy: -29.195 Base-Backbone interact. energy: -0.506 local terms energy: -68.024981 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -397.916088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.916088 (E_RNA) where: Base-Base interactions energy: -271.445 where: short stacking energy: -125.729 Base-Backbone interact. energy: -0.001 local terms energy: -126.470493 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -383.395310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.395310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395310 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.010 local terms energy: -119.299643 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -371.251103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.251103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251103 (E_RNA) where: Base-Base interactions energy: -249.771 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.412 local terms energy: -121.068718 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -361.653887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.653887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.653887 (E_RNA) where: Base-Base interactions energy: -247.858 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.132 local terms energy: -113.663318 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.545 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -343.259703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.259703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.259703 (E_RNA) where: Base-Base interactions energy: -236.992 where: short stacking energy: -91.581 Base-Backbone interact. energy: 0.424 local terms energy: -106.691413 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -354.882385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.882385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.882385 (E_RNA) where: Base-Base interactions energy: -236.523 where: short stacking energy: -97.906 Base-Backbone interact. energy: -0.014 local terms energy: -118.345403 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -17.570 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -278.527854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.527854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527854 (E_RNA) where: Base-Base interactions energy: -177.546 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.200 local terms energy: -100.782020 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -14.321 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -119.550950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.550950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.550950 (E_RNA) where: Base-Base interactions energy: -51.718 where: short stacking energy: -44.746 Base-Backbone interact. energy: -0.217 local terms energy: -67.615952 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -113.617665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.617665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.617665 (E_RNA) where: Base-Base interactions energy: -41.665 where: short stacking energy: -41.665 Base-Backbone interact. energy: -0.117 local terms energy: -71.835846 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -2.670 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -102.335471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.335471 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -19.312 Base-Backbone interact. energy: -1.396 local terms energy: -67.347732 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -7.265 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -395.933432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.933432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.933432 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -120.384 Base-Backbone interact. energy: -1.312 local terms energy: -129.023924 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -384.814175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.814175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814175 (E_RNA) where: Base-Base interactions energy: -260.199 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.626 local terms energy: -123.989088 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -367.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777038 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.004 local terms energy: -127.830861 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -379.067900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.067900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067900 (E_RNA) where: Base-Base interactions energy: -251.857 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.213 local terms energy: -126.997984 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -321.262360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.262360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.262360 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -93.333 Base-Backbone interact. energy: -0.566 local terms energy: -111.313310 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -346.350059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.350059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.350059 (E_RNA) where: Base-Base interactions energy: -241.612 where: short stacking energy: -106.859 Base-Backbone interact. energy: 0.816 local terms energy: -105.553577 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -286.116669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.116669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.116669 (E_RNA) where: Base-Base interactions energy: -184.780 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.031 local terms energy: -101.306007 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -144.940531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.940531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.940531 (E_RNA) where: Base-Base interactions energy: -67.242 where: short stacking energy: -29.121 Base-Backbone interact. energy: 0.787 local terms energy: -78.485782 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -116.075704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.075704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.075704 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.133 local terms energy: -70.513710 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -119.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.368743 (E_RNA) where: Base-Base interactions energy: -72.821 where: short stacking energy: -43.652 Base-Backbone interact. energy: 1.560 local terms energy: -48.108294 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -2.784 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -401.841380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.841380 (E_RNA) where: Base-Base interactions energy: -272.220 where: short stacking energy: -123.275 Base-Backbone interact. energy: -0.425 local terms energy: -129.196167 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -394.717071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717071 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.707 local terms energy: -122.733672 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.768 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -374.055048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.055048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.055048 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -109.463 Base-Backbone interact. energy: 0.156 local terms energy: -125.136619 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.575 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -372.895746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.895746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.895746 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -108.978 Base-Backbone interact. energy: 0.451 local terms energy: -124.081548 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -32.975 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -369.823161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.823161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.823161 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.001 local terms energy: -117.566503 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.694 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -316.990783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.990783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.990783 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -84.202 Base-Backbone interact. energy: 0.762 local terms energy: -99.895093 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -264.241643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.241643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.241643 (E_RNA) where: Base-Base interactions energy: -174.219 where: short stacking energy: -74.287 Base-Backbone interact. energy: 0.446 local terms energy: -90.468975 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -121.216726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.216726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.216726 (E_RNA) where: Base-Base interactions energy: -52.272 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.298 local terms energy: -68.646729 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -123.795763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.795763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.795763 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -40.371 Base-Backbone interact. energy: -0.184 local terms energy: -74.395399 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -106.505860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505860 (E_RNA) where: Base-Base interactions energy: -33.584 where: short stacking energy: -25.397 Base-Backbone interact. energy: -0.140 local terms energy: -72.782472 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: 9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -402.583331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.583331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.583331 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.003 local terms energy: -135.249693 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.625 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: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -387.318898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.318898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.318898 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.832 local terms energy: -128.870979 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.518 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -376.886775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.886775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886775 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.094 local terms energy: -120.852691 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.650 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -367.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.518722 (E_RNA) where: Base-Base interactions energy: -239.218 where: short stacking energy: -110.894 Base-Backbone interact. energy: 0.619 local terms energy: -128.919294 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.857 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -360.687005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.687005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.687005 (E_RNA) where: Base-Base interactions energy: -245.696 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.015 local terms energy: -114.976150 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -306.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.461665 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -84.873 Base-Backbone interact. energy: -0.584 local terms energy: -99.942256 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -266.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.719733 (E_RNA) where: Base-Base interactions energy: -170.642 where: short stacking energy: -70.982 Base-Backbone interact. energy: -0.313 local terms energy: -95.764305 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -162.161031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.161031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.161031 (E_RNA) where: Base-Base interactions energy: -85.722 where: short stacking energy: -36.759 Base-Backbone interact. energy: -0.093 local terms energy: -76.345278 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -115.682454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.682454 (E_RNA) where: Base-Base interactions energy: -49.959 where: short stacking energy: -44.311 Base-Backbone interact. energy: 2.009 local terms energy: -67.731985 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -104.904159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.904159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.904159 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -26.603 Base-Backbone interact. energy: -0.740 local terms energy: -66.176900 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -387.721686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.721686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.721686 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.003 local terms energy: -115.296280 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -378.800388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.800388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.800388 (E_RNA) where: Base-Base interactions energy: -253.929 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.098 local terms energy: -124.772961 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -379.854007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854007 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -114.859 Base-Backbone interact. energy: -1.291 local terms energy: -118.392665 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -19.390 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: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -373.405556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.405556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.405556 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.020 local terms energy: -120.957011 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.717 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -363.394154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.394154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.394154 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.583 local terms energy: -112.278016 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -308.754889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754889 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.507 local terms energy: -95.305382 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -274.857088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.857088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.857088 (E_RNA) where: Base-Base interactions energy: -191.055 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.404 local terms energy: -83.398439 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.013 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -175.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.765323 (E_RNA) where: Base-Base interactions energy: -97.350 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.792 local terms energy: -77.623221 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -125.936790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.936790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.936790 (E_RNA) where: Base-Base interactions energy: -52.975 where: short stacking energy: -29.817 Base-Backbone interact. energy: 0.544 local terms energy: -73.505956 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: 1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -104.691823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.691823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.691823 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -39.409 Base-Backbone interact. energy: -0.362 local terms energy: -58.064072 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -394.796469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.796469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.796469 (E_RNA) where: Base-Base interactions energy: -275.904 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.572 local terms energy: -118.320368 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -375.167007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.167007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167007 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.003 local terms energy: -120.540289 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -386.847958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.847958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.847958 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.990 local terms energy: -118.983897 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -369.129963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.129963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.129963 (E_RNA) where: Base-Base interactions energy: -247.772 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.027 local terms energy: -121.331537 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -358.521631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.521631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.521631 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.001 local terms energy: -108.510454 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -7.427 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -318.133530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.133530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.133530 (E_RNA) where: Base-Base interactions energy: -214.387 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.165 local terms energy: -103.580954 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -248.170567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.170567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.170567 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.506 local terms energy: -91.758329 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -17.138 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -116.900321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900321 (E_RNA) where: Base-Base interactions energy: -25.641 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.421 local terms energy: -90.838291 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -6.229 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -113.472282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.472282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.472282 (E_RNA) where: Base-Base interactions energy: -42.085 where: short stacking energy: -39.902 Base-Backbone interact. energy: -0.794 local terms energy: -70.592812 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -113.148575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.148575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.148575 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.591 local terms energy: -64.945831 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -4.857 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -395.917850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.917850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.917850 (E_RNA) where: Base-Base interactions energy: -267.508 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.618 local terms energy: -127.791990 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.561 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -375.154582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.154582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.154582 (E_RNA) where: Base-Base interactions energy: -254.830 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.294 local terms energy: -120.030473 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -387.075940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075940 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.013 local terms energy: -123.131679 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.158 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -361.356218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.356218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.356218 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.051 local terms energy: -115.917338 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -329.232195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232195 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -82.196 Base-Backbone interact. energy: -1.273 local terms energy: -102.537135 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -350.645299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.645299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645299 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.140 local terms energy: -108.049482 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -30.237 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -236.771605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.771605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.771605 (E_RNA) where: Base-Base interactions energy: -150.528 where: short stacking energy: -71.823 Base-Backbone interact. energy: 1.509 local terms energy: -87.752403 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -114.341902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.341902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.341902 (E_RNA) where: Base-Base interactions energy: -43.199 where: short stacking energy: -34.187 Base-Backbone interact. energy: -0.541 local terms energy: -70.602413 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -119.066572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066572 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -35.053 Base-Backbone interact. energy: 0.307 local terms energy: -64.039783 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -106.929102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929102 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.166 local terms energy: -65.212013 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -391.765374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.765374 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.282 local terms energy: -128.984292 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -383.873459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.873459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.873459 (E_RNA) where: Base-Base interactions energy: -259.829 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.087 local terms energy: -123.957414 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -380.773562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773562 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.023 local terms energy: -127.415821 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -373.573857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.573857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.573857 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -113.161 Base-Backbone interact. energy: 0.862 local terms energy: -115.386432 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -338.823742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.823742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.823742 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.149 local terms energy: -109.684824 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -351.864468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.864468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.864468 (E_RNA) where: Base-Base interactions energy: -245.600 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.022 local terms energy: -106.242472 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -30.207 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -232.151936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.151936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.151936 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.372 local terms energy: -87.045307 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -10.925 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -167.082210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.082210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.082210 (E_RNA) where: Base-Base interactions energy: -87.746 where: short stacking energy: -47.092 Base-Backbone interact. energy: -0.418 local terms energy: -78.918222 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -112.505160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.505160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.505160 (E_RNA) where: Base-Base interactions energy: -33.095 where: short stacking energy: -21.602 Base-Backbone interact. energy: -1.226 local terms energy: -78.183380 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -102.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.650361 (E_RNA) where: Base-Base interactions energy: -34.050 where: short stacking energy: -27.552 Base-Backbone interact. energy: 0.700 local terms energy: -69.301017 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -402.022445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.022445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.022445 (E_RNA) where: Base-Base interactions energy: -272.636 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.659 local terms energy: -128.727376 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -387.299503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299503 (E_RNA) where: Base-Base interactions energy: -266.928 where: short stacking energy: -112.597 Base-Backbone interact. energy: -2.304 local terms energy: -118.066731 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -36.585 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: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -378.200941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.200941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.200941 (E_RNA) where: Base-Base interactions energy: -262.259 where: short stacking energy: -117.157 Base-Backbone interact. energy: -0.612 local terms energy: -115.330137 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -387.161556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.161556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.161556 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.047 local terms energy: -121.716066 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -355.012355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.012355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.012355 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.011 local terms energy: -113.506597 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -310.302537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.302537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.302537 (E_RNA) where: Base-Base interactions energy: -219.553 where: short stacking energy: -88.012 Base-Backbone interact. energy: 0.390 local terms energy: -91.139756 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -237.412276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.412276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.412276 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -69.767 Base-Backbone interact. energy: -1.467 local terms energy: -77.843975 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -10.866 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: 254 Temperature: 1.250000 Total energy: -163.219842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.219842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.219842 (E_RNA) where: Base-Base interactions energy: -91.329 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.282 local terms energy: -71.608977 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -110.667184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.667184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.667184 (E_RNA) where: Base-Base interactions energy: -40.615 where: short stacking energy: -27.691 Base-Backbone interact. energy: -1.596 local terms energy: -68.456077 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -109.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.107899 (E_RNA) where: Base-Base interactions energy: -40.049 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.516 local terms energy: -68.542861 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -394.857733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.857733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.857733 (E_RNA) where: Base-Base interactions energy: -271.954 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.051 local terms energy: -122.852722 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -378.630270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.630270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630270 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.284 local terms energy: -121.975102 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -365.539647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539647 (E_RNA) where: Base-Base interactions energy: -246.069 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.415 local terms energy: -119.055625 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -366.937361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.937361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.937361 (E_RNA) where: Base-Base interactions energy: -249.394 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.002 local terms energy: -117.540632 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.123 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -353.574951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.574951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.574951 (E_RNA) where: Base-Base interactions energy: -237.503 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.356 local terms energy: -115.715453 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -314.534650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.534650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.534650 (E_RNA) where: Base-Base interactions energy: -211.186 where: short stacking energy: -75.896 Base-Backbone interact. energy: -1.074 local terms energy: -102.274641 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -222.818725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.818725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818725 (E_RNA) where: Base-Base interactions energy: -138.156 where: short stacking energy: -68.329 Base-Backbone interact. energy: 0.473 local terms energy: -85.135078 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -12.360 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -118.581259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.581259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.581259 (E_RNA) where: Base-Base interactions energy: -39.352 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.164 local terms energy: -79.064905 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -115.671998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.671998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.671998 (E_RNA) where: Base-Base interactions energy: -49.385 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.461 local terms energy: -65.826813 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -114.490173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.490173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.490173 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -43.500 Base-Backbone interact. energy: 2.890 local terms energy: -65.046595 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -395.238003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.238003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.238003 (E_RNA) where: Base-Base interactions energy: -264.562 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.000 local terms energy: -130.675482 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -388.111882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111882 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.000 local terms energy: -129.603768 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -376.267711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.267711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.267711 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.578 local terms energy: -113.565924 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -376.687983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.687983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.687983 (E_RNA) where: Base-Base interactions energy: -257.157 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.974 local terms energy: -118.556910 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -346.680069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.680069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.680069 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.293 local terms energy: -116.920928 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -298.455984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.455984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.455984 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.060 local terms energy: -111.635676 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -259.670186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670186 (E_RNA) where: Base-Base interactions energy: -178.968 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.166 local terms energy: -80.536925 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -118.139435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.139435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.139435 (E_RNA) where: Base-Base interactions energy: -44.388 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.341 local terms energy: -73.410210 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -10.450 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -107.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.589597 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -29.198 Base-Backbone interact. energy: 1.227 local terms energy: -72.505830 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -7.484 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: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -99.371708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.371708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.371708 (E_RNA) where: Base-Base interactions energy: -35.083 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.271 local terms energy: -64.017144 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -1.979 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -397.427908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.427908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.427908 (E_RNA) where: Base-Base interactions energy: -279.404 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.163 local terms energy: -117.860910 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -384.515286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.515286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.515286 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.000 local terms energy: -121.141211 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.255 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -378.190465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.190465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.190465 (E_RNA) where: Base-Base interactions energy: -258.303 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.042 local terms energy: -119.845140 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -12.229 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -372.325358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.325358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.325358 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -118.241 Base-Backbone interact. energy: -0.015 local terms energy: -116.962330 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -362.360467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.360467 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.002 local terms energy: -112.801966 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -312.286989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.286989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.286989 (E_RNA) where: Base-Base interactions energy: -215.348 where: short stacking energy: -85.514 Base-Backbone interact. energy: 0.519 local terms energy: -97.457842 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -276.282538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.282538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.282538 (E_RNA) where: Base-Base interactions energy: -180.703 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.901 local terms energy: -94.678328 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -12.279 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -177.246622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.246622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.246622 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -51.833 Base-Backbone interact. energy: -1.075 local terms energy: -83.624577 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -122.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.637342 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -49.228 Base-Backbone interact. energy: -0.120 local terms energy: -68.482044 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -8.688 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: 257 Temperature: 1.350000 Total energy: -118.923755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.923755 (E_RNA) where: Base-Base interactions energy: -38.689 where: short stacking energy: -34.113 Base-Backbone interact. energy: -0.130 local terms energy: -80.104505 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -390.190729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.190729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.190729 (E_RNA) where: Base-Base interactions energy: -270.153 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.017 local terms energy: -120.021073 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -398.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.887643 (E_RNA) where: Base-Base interactions energy: -262.825 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.625 local terms energy: -135.437700 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -381.619618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.619618 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.812 local terms energy: -122.247301 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -20.131 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -359.692158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.692158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.692158 (E_RNA) where: Base-Base interactions energy: -252.419 where: short stacking energy: -115.353 Base-Backbone interact. energy: 0.685 local terms energy: -107.958125 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -17.456 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -361.768445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768445 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.005 local terms energy: -118.235299 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -319.632851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.632851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.632851 (E_RNA) where: Base-Base interactions energy: -227.146 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.680 local terms energy: -91.806758 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.899 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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -283.775234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.775234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.775234 (E_RNA) where: Base-Base interactions energy: -184.864 where: short stacking energy: -75.313 Base-Backbone interact. energy: 0.787 local terms energy: -99.698129 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -123.156182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.156182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.156182 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.164 local terms energy: -68.682067 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -9.117 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -127.596388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.596388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.596388 (E_RNA) where: Base-Base interactions energy: -53.837 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.169 local terms energy: -73.590527 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -7.073 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -110.916009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.916009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.916009 (E_RNA) where: Base-Base interactions energy: -33.294 where: short stacking energy: -31.595 Base-Backbone interact. energy: -0.206 local terms energy: -77.416365 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -392.040714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.040714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.040714 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -116.447 Base-Backbone interact. energy: -1.958 local terms energy: -124.429819 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -388.430448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430448 (E_RNA) where: Base-Base interactions energy: -263.896 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.042 local terms energy: -124.492515 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -38.870 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: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -372.745403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.745403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745403 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -110.618 Base-Backbone interact. energy: -0.644 local terms energy: -118.000476 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.433 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -369.324054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.324054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.324054 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.029 local terms energy: -113.584037 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -366.030285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.030285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.030285 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.072 local terms energy: -120.450754 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -291.779133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.779133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.779133 (E_RNA) where: Base-Base interactions energy: -186.708 where: short stacking energy: -86.139 Base-Backbone interact. energy: 0.145 local terms energy: -105.215595 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -12.739 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -311.013178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.013178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.013178 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -88.204 Base-Backbone interact. energy: -0.092 local terms energy: -103.258585 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -112.540848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.540848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.540848 (E_RNA) where: Base-Base interactions energy: -40.949 where: short stacking energy: -34.766 Base-Backbone interact. energy: -1.132 local terms energy: -70.459290 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -129.183184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.183184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.183184 (E_RNA) where: Base-Base interactions energy: -48.238 where: short stacking energy: -38.831 Base-Backbone interact. energy: -0.319 local terms energy: -80.627049 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -115.716932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.716932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.716932 (E_RNA) where: Base-Base interactions energy: -41.868 where: short stacking energy: -40.789 Base-Backbone interact. energy: -0.153 local terms energy: -73.695867 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -388.890289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.890289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.890289 (E_RNA) where: Base-Base interactions energy: -263.465 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.002 local terms energy: -125.422848 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -387.085884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085884 (E_RNA) where: Base-Base interactions energy: -265.656 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.207 local terms energy: -121.222110 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -380.196873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.196873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.196873 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -116.860 Base-Backbone interact. energy: -1.155 local terms energy: -121.835598 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -39.398 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -378.327634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.327634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.327634 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.755 local terms energy: -119.331529 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -16.364 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -362.965848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.965848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.965848 (E_RNA) where: Base-Base interactions energy: -244.783 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.587 local terms energy: -117.596101 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -298.871717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.871717 (E_RNA) where: Base-Base interactions energy: -194.609 where: short stacking energy: -82.570 Base-Backbone interact. energy: -0.377 local terms energy: -103.885618 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -322.918216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.918216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918216 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -89.062 Base-Backbone interact. energy: 0.208 local terms energy: -98.561846 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -127.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679004 (E_RNA) where: Base-Base interactions energy: -48.626 where: short stacking energy: -39.392 Base-Backbone interact. energy: -0.372 local terms energy: -78.681224 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -108.540502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.540502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.540502 (E_RNA) where: Base-Base interactions energy: -42.013 where: short stacking energy: -35.378 Base-Backbone interact. energy: 1.387 local terms energy: -67.915027 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -105.459306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.459306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459306 (E_RNA) where: Base-Base interactions energy: -42.048 where: short stacking energy: -37.640 Base-Backbone interact. energy: -0.352 local terms energy: -63.058687 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -393.554898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.554898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.554898 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -117.852 Base-Backbone interact. energy: -0.004 local terms energy: -126.927161 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -379.978236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.978236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.978236 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -118.731 Base-Backbone interact. energy: -0.612 local terms energy: -117.041538 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -374.251727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251727 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.162 local terms energy: -121.022069 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -14.654 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -375.124556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.124556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.124556 (E_RNA) where: Base-Base interactions energy: -253.918 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.132 local terms energy: -121.074111 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.752 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -364.167900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.167900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.167900 (E_RNA) where: Base-Base interactions energy: -242.714 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.042 local terms energy: -121.411853 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -320.644260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.644260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.644260 (E_RNA) where: Base-Base interactions energy: -211.819 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.621 local terms energy: -108.204683 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -26.330 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -278.153172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.153172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.153172 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.082 local terms energy: -100.061634 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -141.634797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.634797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.634797 (E_RNA) where: Base-Base interactions energy: -75.128 where: short stacking energy: -51.661 Base-Backbone interact. energy: 1.112 local terms energy: -67.619215 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -8.303 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -130.709320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.709320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.709320 (E_RNA) where: Base-Base interactions energy: -50.784 where: short stacking energy: -44.909 Base-Backbone interact. energy: 0.502 local terms energy: -80.428283 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -7.239 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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -103.617162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.617162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.617162 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.098 local terms energy: -71.987006 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -385.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.602699 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.635 local terms energy: -123.365845 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -377.886202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.886202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.886202 (E_RNA) where: Base-Base interactions energy: -259.166 where: short stacking energy: -108.539 Base-Backbone interact. energy: -2.690 local terms energy: -116.030336 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -32.133 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -380.835265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.835265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.835265 (E_RNA) where: Base-Base interactions energy: -260.307 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.324 local terms energy: -120.204726 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -368.795349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.795349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.795349 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.127 local terms energy: -114.898862 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -334.159678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.159678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.159678 (E_RNA) where: Base-Base interactions energy: -227.559 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.088 local terms energy: -106.512930 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -14.999 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -346.444171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.444171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.444171 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -95.802 Base-Backbone interact. energy: 0.092 local terms energy: -112.161022 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -285.795637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.795637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.795637 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.386 local terms energy: -86.136715 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -129.614848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.614848 (E_RNA) where: Base-Base interactions energy: -58.566 where: short stacking energy: -41.188 Base-Backbone interact. energy: -0.500 local terms energy: -70.548556 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -133.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.004866 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -41.239 Base-Backbone interact. energy: -0.185 local terms energy: -87.606738 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -105.845825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.845825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.845825 (E_RNA) where: Base-Base interactions energy: -27.038 where: short stacking energy: -26.146 Base-Backbone interact. energy: 0.517 local terms energy: -79.324342 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -389.386238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.386238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.386238 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.093 local terms energy: -119.074805 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -383.956224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956224 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -118.714 Base-Backbone interact. energy: -0.003 local terms energy: -128.635898 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -36.590 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -383.987290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.987290 (E_RNA) where: Base-Base interactions energy: -263.589 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.290 local terms energy: -120.108286 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -359.877997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.877997 (E_RNA) where: Base-Base interactions energy: -238.801 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.071 local terms energy: -121.005707 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -336.805010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805010 (E_RNA) where: Base-Base interactions energy: -233.162 where: short stacking energy: -99.734 Base-Backbone interact. energy: -0.142 local terms energy: -103.500806 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -16.510 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: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -359.935290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935290 (E_RNA) where: Base-Base interactions energy: -247.582 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.006 local terms energy: -112.348037 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.553 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -280.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.401140 (E_RNA) where: Base-Base interactions energy: -187.614 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.206 local terms energy: -92.580555 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -119.054902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.054902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.054902 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.388 local terms energy: -81.539324 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -116.407608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.407608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.407608 (E_RNA) where: Base-Base interactions energy: -39.079 where: short stacking energy: -38.921 Base-Backbone interact. energy: 0.058 local terms energy: -77.386639 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -109.666669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.666669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.666669 (E_RNA) where: Base-Base interactions energy: -45.097 where: short stacking energy: -27.504 Base-Backbone interact. energy: -0.143 local terms energy: -64.426739 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: 4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -390.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.382157 (E_RNA) where: Base-Base interactions energy: -267.070 where: short stacking energy: -123.146 Base-Backbone interact. energy: -1.729 local terms energy: -121.583371 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -390.575244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.575244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.575244 (E_RNA) where: Base-Base interactions energy: -263.026 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.016 local terms energy: -127.533380 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -382.078446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078446 (E_RNA) where: Base-Base interactions energy: -263.472 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.073 local terms energy: -118.533947 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -372.690486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.690486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.690486 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -114.138 Base-Backbone interact. energy: 0.089 local terms energy: -121.654483 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -38.262 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -364.259043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.259043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.259043 (E_RNA) where: Base-Base interactions energy: -241.382 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.003 local terms energy: -122.873747 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.323 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -323.670135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670135 (E_RNA) where: Base-Base interactions energy: -228.649 where: short stacking energy: -96.678 Base-Backbone interact. energy: -0.072 local terms energy: -94.948830 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -281.225918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.225918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.225918 (E_RNA) where: Base-Base interactions energy: -184.805 where: short stacking energy: -78.138 Base-Backbone interact. energy: -1.703 local terms energy: -94.717906 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -21.431 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -113.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.369419 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -38.552 Base-Backbone interact. energy: 0.147 local terms energy: -70.908637 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -114.740722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.740722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.740722 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -40.196 Base-Backbone interact. energy: 2.236 local terms energy: -77.280896 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -101.758901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.758901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.758901 (E_RNA) where: Base-Base interactions energy: -26.809 where: short stacking energy: -24.443 Base-Backbone interact. energy: -0.112 local terms energy: -74.837829 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -390.494754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.494754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.494754 (E_RNA) where: Base-Base interactions energy: -264.670 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.083 local terms energy: -125.741098 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -20.851 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -394.228858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.228858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.228858 (E_RNA) where: Base-Base interactions energy: -262.696 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.577 local terms energy: -130.956206 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -376.240884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.240884 (E_RNA) where: Base-Base interactions energy: -250.203 where: short stacking energy: -111.012 Base-Backbone interact. energy: -0.027 local terms energy: -126.011040 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -362.201123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.201123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.201123 (E_RNA) where: Base-Base interactions energy: -241.917 where: short stacking energy: -106.733 Base-Backbone interact. energy: -0.074 local terms energy: -120.210293 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -32.197 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -366.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.737389 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.003 local terms energy: -115.394455 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -17.577 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -330.418395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.418395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418395 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.617 local terms energy: -106.353552 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -262.830795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.830795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.830795 (E_RNA) where: Base-Base interactions energy: -167.734 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.078 local terms energy: -95.017907 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -145.101579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.101579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.101579 (E_RNA) where: Base-Base interactions energy: -75.825 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.797 local terms energy: -68.479396 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -120.482655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.482655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.482655 (E_RNA) where: Base-Base interactions energy: -45.916 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.402 local terms energy: -74.164447 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.502233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.502233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.502233 (E_RNA) where: Base-Base interactions energy: -27.776 where: short stacking energy: -21.898 Base-Backbone interact. energy: -1.208 local terms energy: -75.518260 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: 1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -387.607080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.607080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607080 (E_RNA) where: Base-Base interactions energy: -260.959 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.803 local terms energy: -125.844618 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.154 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -394.237585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.237585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237585 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.028 local terms energy: -128.845262 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -36.565 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -370.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.652615 (E_RNA) where: Base-Base interactions energy: -241.841 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.876 local terms energy: -127.935350 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -372.306596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.306596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306596 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -121.860 Base-Backbone interact. energy: 0.138 local terms energy: -115.571164 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -358.380431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.380431 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -110.676 Base-Backbone interact. energy: 0.933 local terms energy: -109.417314 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -32.045 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: 266 Temperature: 1.150000 Total energy: -311.745995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.745995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.745995 (E_RNA) where: Base-Base interactions energy: -206.346 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.859 local terms energy: -104.541307 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -263.951588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.951588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.951588 (E_RNA) where: Base-Base interactions energy: -162.698 where: short stacking energy: -66.117 Base-Backbone interact. energy: 0.362 local terms energy: -101.615986 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -10.114 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -123.464671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.464671 (E_RNA) where: Base-Base interactions energy: -52.743 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.256 local terms energy: -70.465955 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -114.446264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.446264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.446264 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.344 local terms energy: -68.573768 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -115.754515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.754515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.754515 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -42.089 Base-Backbone interact. energy: 0.534 local terms energy: -73.230351 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -14.726 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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -401.690529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.690529 (E_RNA) where: Base-Base interactions energy: -267.704 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.272 local terms energy: -133.714664 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -396.619444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.619444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.619444 (E_RNA) where: Base-Base interactions energy: -266.978 where: short stacking energy: -120.709 Base-Backbone interact. energy: -1.006 local terms energy: -128.635420 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -385.937758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937758 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.126 local terms energy: -125.905022 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.783 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -368.986415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.986415 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.410 local terms energy: -110.355862 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -361.931937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931937 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.014 local terms energy: -120.808363 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -315.702150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.702150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.702150 (E_RNA) where: Base-Base interactions energy: -215.373 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.847 local terms energy: -99.482230 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -28.380 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -263.948766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.948766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.948766 (E_RNA) where: Base-Base interactions energy: -159.737 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.019 local terms energy: -104.192735 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -21.692 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -127.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.641861 (E_RNA) where: Base-Base interactions energy: -49.839 where: short stacking energy: -41.169 Base-Backbone interact. energy: 0.363 local terms energy: -78.165261 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -108.751895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.751895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.751895 (E_RNA) where: Base-Base interactions energy: -34.107 where: short stacking energy: -28.895 Base-Backbone interact. energy: -0.125 local terms energy: -74.520361 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -10.550 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: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -110.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.274434 (E_RNA) where: Base-Base interactions energy: -40.234 where: short stacking energy: -22.785 Base-Backbone interact. energy: 0.594 local terms energy: -70.634763 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -394.369409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369409 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.009 local terms energy: -125.513704 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -19.675 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -375.193129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193129 (E_RNA) where: Base-Base interactions energy: -253.142 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.055 local terms energy: -121.996144 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -374.646099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.646099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.646099 (E_RNA) where: Base-Base interactions energy: -245.179 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.162 local terms energy: -129.305118 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -370.613536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.613536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.613536 (E_RNA) where: Base-Base interactions energy: -243.825 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.004 local terms energy: -126.784008 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -358.425953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.425953 (E_RNA) where: Base-Base interactions energy: -244.039 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.072 local terms energy: -114.314501 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -32.460 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -321.032665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.032665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.032665 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.470 local terms energy: -97.081824 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -249.347655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.347655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.347655 (E_RNA) where: Base-Base interactions energy: -168.556 where: short stacking energy: -71.314 Base-Backbone interact. energy: -1.382 local terms energy: -79.409344 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -13.791 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -118.988813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.988813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.988813 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -40.591 Base-Backbone interact. energy: 0.064 local terms energy: -67.244826 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -109.051792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.051792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.051792 (E_RNA) where: Base-Base interactions energy: -41.213 where: short stacking energy: -22.006 Base-Backbone interact. energy: -0.343 local terms energy: -67.495978 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: 1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -151.866024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.866024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.866024 (E_RNA) where: Base-Base interactions energy: -85.904 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.681 local terms energy: -65.281049 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -6.567 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -390.527481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.527481 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -118.839 Base-Backbone interact. energy: 0.168 local terms energy: -125.571738 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.405 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -389.303053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303053 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.008 local terms energy: -123.480964 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -391.795543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.795543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.795543 (E_RNA) where: Base-Base interactions energy: -272.095 where: short stacking energy: -120.893 Base-Backbone interact. energy: -1.599 local terms energy: -118.101600 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -18.747 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -373.713302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.713302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.713302 (E_RNA) where: Base-Base interactions energy: -259.505 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.352 local terms energy: -113.856656 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -365.572841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.572841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.572841 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.029 local terms energy: -106.054884 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -32.089 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -262.645143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.645143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.645143 (E_RNA) where: Base-Base interactions energy: -170.009 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.123 local terms energy: -92.513173 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -327.398983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398983 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.082 local terms energy: -108.754482 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.818 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -123.731213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.731213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.731213 (E_RNA) where: Base-Base interactions energy: -49.081 where: short stacking energy: -44.734 Base-Backbone interact. energy: -1.980 local terms energy: -72.669853 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -11.261 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -111.973620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.973620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.973620 (E_RNA) where: Base-Base interactions energy: -40.763 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.109 local terms energy: -71.101700 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.558453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.558453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.558453 (E_RNA) where: Base-Base interactions energy: -45.192 where: short stacking energy: -25.645 Base-Backbone interact. energy: 0.062 local terms energy: -65.428192 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: 2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -389.212960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.212960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.212960 (E_RNA) where: Base-Base interactions energy: -262.121 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.647 local terms energy: -126.444528 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -385.739448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.739448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.739448 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.001 local terms energy: -128.439874 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -373.602624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602624 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.442 local terms energy: -117.324144 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -367.934315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.934315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.934315 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.343 local terms energy: -115.842195 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -357.848413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.848413 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -106.131 Base-Backbone interact. energy: 0.809 local terms energy: -111.615699 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -273.760342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.760342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.760342 (E_RNA) where: Base-Base interactions energy: -168.485 where: short stacking energy: -81.285 Base-Backbone interact. energy: 0.188 local terms energy: -105.463314 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -315.176211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176211 (E_RNA) where: Base-Base interactions energy: -208.516 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.001 local terms energy: -106.659413 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -126.149797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.149797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.149797 (E_RNA) where: Base-Base interactions energy: -49.964 where: short stacking energy: -28.010 Base-Backbone interact. energy: 0.241 local terms energy: -76.427121 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -121.062542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.062542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.062542 (E_RNA) where: Base-Base interactions energy: -48.284 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.154 local terms energy: -72.625062 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -5.741 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -112.407609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.407609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.407609 (E_RNA) where: Base-Base interactions energy: -36.909 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.283 local terms energy: -75.216315 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -400.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.073775 (E_RNA) where: Base-Base interactions energy: -273.745 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.282 local terms energy: -126.046545 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -375.791210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.791210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.791210 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.001 local terms energy: -121.076853 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -368.164863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.164863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.164863 (E_RNA) where: Base-Base interactions energy: -247.276 where: short stacking energy: -111.054 Base-Backbone interact. energy: -0.028 local terms energy: -120.861178 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.423 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -370.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845797 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -110.347 Base-Backbone interact. energy: 1.460 local terms energy: -125.082936 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -351.096688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.096688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.096688 (E_RNA) where: Base-Base interactions energy: -241.120 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.055 local terms energy: -109.921706 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -317.346745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.346745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.346745 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.099 local terms energy: -94.135918 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -257.185970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.185970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.185970 (E_RNA) where: Base-Base interactions energy: -182.666 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.364 local terms energy: -74.155962 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -131.472445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.472445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.472445 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -38.159 Base-Backbone interact. energy: -0.518 local terms energy: -78.597244 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -116.772713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.772713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.772713 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -46.607 Base-Backbone interact. energy: 0.162 local terms energy: -70.527867 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -108.481643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.481643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.481643 (E_RNA) where: Base-Base interactions energy: -37.979 where: short stacking energy: -30.747 Base-Backbone interact. energy: -1.483 local terms energy: -69.019938 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -16.616 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: 272 Temperature: 0.900000 Total energy: -393.134295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.134295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.134295 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.012 local terms energy: -119.874480 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -15.175 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -385.125950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.125950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.125950 (E_RNA) where: Base-Base interactions energy: -262.537 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.013 local terms energy: -122.575629 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.236 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -377.434774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.434774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.434774 (E_RNA) where: Base-Base interactions energy: -256.426 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.197 local terms energy: -120.811363 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.282 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -371.076538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.076538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.076538 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.561 local terms energy: -115.500902 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -32.839 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: 272 Temperature: 1.100000 Total energy: -361.204242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.204242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.204242 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.008 local terms energy: -115.177696 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -321.503577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503577 (E_RNA) where: Base-Base interactions energy: -216.884 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.177 local terms energy: -104.442438 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -26.274 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: 272 Temperature: 1.200000 Total energy: -224.527129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.527129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.527129 (E_RNA) where: Base-Base interactions energy: -151.801 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.681 local terms energy: -72.045531 where: bonds (distance) C4'-P energy: -5.017 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -124.753443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.753443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.753443 (E_RNA) where: Base-Base interactions energy: -60.526 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.861 local terms energy: -63.366398 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -122.929723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.929723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.929723 (E_RNA) where: Base-Base interactions energy: -54.653 where: short stacking energy: -32.737 Base-Backbone interact. energy: -0.154 local terms energy: -68.122634 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -122.025172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.025172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.025172 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.385 local terms energy: -78.744243 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -389.715654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715654 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -116.647 Base-Backbone interact. energy: -0.640 local terms energy: -126.153781 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.371 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -373.562495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.562495 (E_RNA) where: Base-Base interactions energy: -248.695 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.000 local terms energy: -124.867425 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -373.750888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.750888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.750888 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.012 local terms energy: -122.613001 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -368.087639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.087639 (E_RNA) where: Base-Base interactions energy: -249.195 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.114 local terms energy: -118.779115 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -355.894487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.894487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.894487 (E_RNA) where: Base-Base interactions energy: -239.603 where: short stacking energy: -102.747 Base-Backbone interact. energy: -1.693 local terms energy: -114.598980 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -26.879 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -320.000520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.000520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.000520 (E_RNA) where: Base-Base interactions energy: -207.121 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.122 local terms energy: -112.756951 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.610 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -231.367571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.367571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.367571 (E_RNA) where: Base-Base interactions energy: -133.475 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.282 local terms energy: -97.611179 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -14.328 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -105.270107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.270107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.270107 (E_RNA) where: Base-Base interactions energy: -45.939 where: short stacking energy: -39.061 Base-Backbone interact. energy: -0.161 local terms energy: -59.170202 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: 0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -126.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.320978 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -19.949 Base-Backbone interact. energy: 1.435 local terms energy: -76.452027 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.831 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -113.798752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.798752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.798752 (E_RNA) where: Base-Base interactions energy: -34.413 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.012 local terms energy: -79.373521 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -382.571302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.571302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.571302 (E_RNA) where: Base-Base interactions energy: -254.445 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.300 local terms energy: -127.826251 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -381.691243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.691243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.691243 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.014 local terms energy: -119.991223 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.424 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -377.996172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.996172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.996172 (E_RNA) where: Base-Base interactions energy: -257.863 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.646 local terms energy: -119.486635 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -364.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007956 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.004 local terms energy: -109.810803 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -365.421410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.421410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.421410 (E_RNA) where: Base-Base interactions energy: -255.944 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.192 local terms energy: -109.285647 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -31.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -323.511121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.511121 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -80.889 Base-Backbone interact. energy: 0.117 local terms energy: -104.771507 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -231.309378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.309378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.309378 (E_RNA) where: Base-Base interactions energy: -142.601 where: short stacking energy: -64.494 Base-Backbone interact. energy: -0.819 local terms energy: -87.888705 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -12.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -131.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.549878 (E_RNA) where: Base-Base interactions energy: -52.982 where: short stacking energy: -33.679 Base-Backbone interact. energy: -0.250 local terms energy: -78.318579 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -137.798480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.798480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.798480 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -49.240 Base-Backbone interact. energy: -1.202 local terms energy: -70.416187 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -8.068 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: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -105.570836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.570836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.570836 (E_RNA) where: Base-Base interactions energy: -46.499 where: short stacking energy: -43.280 Base-Backbone interact. energy: 0.885 local terms energy: -59.956939 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -397.197973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197973 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.027 local terms energy: -129.449172 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -21.293 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -383.388037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.388037 (E_RNA) where: Base-Base interactions energy: -259.943 where: short stacking energy: -119.116 Base-Backbone interact. energy: 0.927 local terms energy: -124.371453 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.005 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: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -379.329746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.329746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.329746 (E_RNA) where: Base-Base interactions energy: -251.255 where: short stacking energy: -109.054 Base-Backbone interact. energy: -1.099 local terms energy: -126.975779 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -368.960370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.960370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960370 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.003 local terms energy: -121.622595 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -367.886221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.886221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.886221 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.088 local terms energy: -115.281047 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -316.432829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.432829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.432829 (E_RNA) where: Base-Base interactions energy: -209.412 where: short stacking energy: -88.062 Base-Backbone interact. energy: 0.346 local terms energy: -107.367236 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -8.756 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: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -205.836794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.836794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.836794 (E_RNA) where: Base-Base interactions energy: -121.665 where: short stacking energy: -57.931 Base-Backbone interact. energy: -0.358 local terms energy: -83.813446 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -124.546022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.546022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.546022 (E_RNA) where: Base-Base interactions energy: -54.114 where: short stacking energy: -25.362 Base-Backbone interact. energy: 2.578 local terms energy: -73.010150 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: 1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -121.487400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.487400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.487400 (E_RNA) where: Base-Base interactions energy: -45.151 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.289 local terms energy: -76.047375 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -103.874468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.874468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.874468 (E_RNA) where: Base-Base interactions energy: -36.370 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.213 local terms energy: -67.291780 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -6.652 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -395.547309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547309 (E_RNA) where: Base-Base interactions energy: -261.682 where: short stacking energy: -116.828 Base-Backbone interact. energy: -0.379 local terms energy: -133.486574 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -381.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147866 (E_RNA) where: Base-Base interactions energy: -256.417 where: short stacking energy: -116.592 Base-Backbone interact. energy: -1.006 local terms energy: -123.724591 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -380.727961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.727961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.727961 (E_RNA) where: Base-Base interactions energy: -255.872 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.007 local terms energy: -124.848783 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -38.241 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: 276 Temperature: 1.050000 Total energy: -363.923720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.923720 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.101 local terms energy: -125.350250 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -376.083591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.083591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.083591 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -116.061 Base-Backbone interact. energy: 0.038 local terms energy: -119.521887 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.183 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -314.988533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.988533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.988533 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -91.684 Base-Backbone interact. energy: -1.771 local terms energy: -102.349212 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -219.945630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.945630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945630 (E_RNA) where: Base-Base interactions energy: -131.180 where: short stacking energy: -63.670 Base-Backbone interact. energy: 1.706 local terms energy: -90.471599 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -163.816746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.816746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.816746 (E_RNA) where: Base-Base interactions energy: -79.653 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.836 local terms energy: -83.327332 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -7.002 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -122.455092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.455092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.455092 (E_RNA) where: Base-Base interactions energy: -44.643 where: short stacking energy: -33.782 Base-Backbone interact. energy: 0.232 local terms energy: -78.044286 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -117.856615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.856615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.856615 (E_RNA) where: Base-Base interactions energy: -56.050 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.128 local terms energy: -61.678436 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -8.290 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -394.982087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.982087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.982087 (E_RNA) where: Base-Base interactions energy: -270.466 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.003 local terms energy: -124.512434 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.811 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -384.760775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.760775 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.003 local terms energy: -125.734044 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -33.085 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -376.440410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.440410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.440410 (E_RNA) where: Base-Base interactions energy: -266.835 where: short stacking energy: -121.368 Base-Backbone interact. energy: -1.332 local terms energy: -108.272806 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -372.701926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.701926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701926 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.023 local terms energy: -125.052963 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.920 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -353.742026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.742026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.742026 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -99.142 Base-Backbone interact. energy: -0.484 local terms energy: -115.620320 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.239 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: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -339.340637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.340637 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.631 local terms energy: -114.817853 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.283 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -260.714867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.714867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.714867 (E_RNA) where: Base-Base interactions energy: -174.738 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.611 local terms energy: -85.365256 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -115.435415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435415 (E_RNA) where: Base-Base interactions energy: -42.592 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.495 local terms energy: -72.348712 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -14.105 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -124.315053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.315053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.315053 (E_RNA) where: Base-Base interactions energy: -45.802 where: short stacking energy: -40.384 Base-Backbone interact. energy: -0.293 local terms energy: -78.219585 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -111.110066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.110066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.110066 (E_RNA) where: Base-Base interactions energy: -46.307 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.649 local terms energy: -64.153986 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -386.742863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.742863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742863 (E_RNA) where: Base-Base interactions energy: -265.595 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.001 local terms energy: -121.147541 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.713 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -387.766269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766269 (E_RNA) where: Base-Base interactions energy: -262.397 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.687 local terms energy: -124.681637 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -381.679152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.679152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.679152 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.287 local terms energy: -117.569730 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -369.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.867255 (E_RNA) where: Base-Base interactions energy: -253.078 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.843 local terms energy: -115.946160 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -336.186084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.186084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.186084 (E_RNA) where: Base-Base interactions energy: -222.732 where: short stacking energy: -99.149 Base-Backbone interact. energy: -0.005 local terms energy: -113.448952 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -352.430792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.430792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.430792 (E_RNA) where: Base-Base interactions energy: -241.593 where: short stacking energy: -107.493 Base-Backbone interact. energy: -0.339 local terms energy: -110.498008 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -214.877763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.877763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.877763 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.288 local terms energy: -86.827624 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -117.086406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.086406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.086406 (E_RNA) where: Base-Base interactions energy: -39.220 where: short stacking energy: -32.926 Base-Backbone interact. energy: -0.156 local terms energy: -77.710443 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -108.645735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.645735 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -37.506 Base-Backbone interact. energy: 1.756 local terms energy: -72.896382 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -107.381741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381741 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -32.301 Base-Backbone interact. energy: 0.499 local terms energy: -59.261651 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -386.404567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.404567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.404567 (E_RNA) where: Base-Base interactions energy: -269.693 where: short stacking energy: -119.429 Base-Backbone interact. energy: 0.651 local terms energy: -117.362784 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -391.818873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.818873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818873 (E_RNA) where: Base-Base interactions energy: -262.473 where: short stacking energy: -122.357 Base-Backbone interact. energy: -1.637 local terms energy: -127.708687 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -379.830279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830279 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.813 local terms energy: -114.487595 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -31.621 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -352.628822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.628822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.628822 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -96.078 Base-Backbone interact. energy: -0.065 local terms energy: -118.448908 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -344.900311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.900311 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.015 local terms energy: -113.171053 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -315.247976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.247976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.247976 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -80.898 Base-Backbone interact. energy: -0.842 local terms energy: -105.377270 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -26.282 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -228.368884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.368884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.368884 (E_RNA) where: Base-Base interactions energy: -133.932 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.377 local terms energy: -94.059775 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -12.974 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -115.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.922665 (E_RNA) where: Base-Base interactions energy: -44.681 where: short stacking energy: -33.365 Base-Backbone interact. energy: -0.110 local terms energy: -71.132055 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.841 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -123.994093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.994093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.994093 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -34.500 Base-Backbone interact. energy: -0.222 local terms energy: -74.473210 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: 0.023 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -98.613969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613969 (E_RNA) where: Base-Base interactions energy: -29.984 where: short stacking energy: -27.882 Base-Backbone interact. energy: 0.725 local terms energy: -69.354523 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -399.267391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.267391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.267391 (E_RNA) where: Base-Base interactions energy: -269.344 where: short stacking energy: -127.972 Base-Backbone interact. energy: 0.087 local terms energy: -130.011263 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -383.589566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.589566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.589566 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.080 local terms energy: -118.651358 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -366.466738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.466738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.466738 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.407 local terms energy: -115.521007 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -378.478276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478276 (E_RNA) where: Base-Base interactions energy: -257.277 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.230 local terms energy: -120.971362 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -361.633468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.633468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.633468 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -102.706 Base-Backbone interact. energy: -0.429 local terms energy: -113.259870 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -313.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342860 (E_RNA) where: Base-Base interactions energy: -204.357 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.095 local terms energy: -108.891019 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -225.670735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.670735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.670735 (E_RNA) where: Base-Base interactions energy: -139.805 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.693 local terms energy: -85.172952 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -10.848 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: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -132.540626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.540626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.540626 (E_RNA) where: Base-Base interactions energy: -40.760 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.210 local terms energy: -91.570738 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -114.761521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.761521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.761521 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.849 local terms energy: -68.193592 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.879647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.879647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.879647 (E_RNA) where: Base-Base interactions energy: -45.329 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.096 local terms energy: -69.454700 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -4.303 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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -391.727326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.727326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.727326 (E_RNA) where: Base-Base interactions energy: -266.810 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.591 local terms energy: -124.326289 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -390.008199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.008199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.008199 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -114.501 Base-Backbone interact. energy: -1.547 local terms energy: -125.876835 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -20.280 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -380.049454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.049454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.049454 (E_RNA) where: Base-Base interactions energy: -269.652 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.083 local terms energy: -110.314792 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -11.574 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -360.320591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.320591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.320591 (E_RNA) where: Base-Base interactions energy: -245.495 where: short stacking energy: -106.867 Base-Backbone interact. energy: -1.164 local terms energy: -113.661771 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -13.854 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -370.524946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.524946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.524946 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.067 local terms energy: -116.452819 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -15.908 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: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -328.255241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.255241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255241 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -84.779 Base-Backbone interact. energy: -1.147 local terms energy: -113.779095 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -25.192 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -276.845091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.845091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.845091 (E_RNA) where: Base-Base interactions energy: -182.044 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.588 local terms energy: -94.213007 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -18.064 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -126.999388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.999388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.999388 (E_RNA) where: Base-Base interactions energy: -55.572 where: short stacking energy: -33.595 Base-Backbone interact. energy: 1.957 local terms energy: -73.383961 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -111.760912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.760912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.760912 (E_RNA) where: Base-Base interactions energy: -47.213 where: short stacking energy: -29.284 Base-Backbone interact. energy: 2.202 local terms energy: -66.750288 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -124.299217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.299217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.299217 (E_RNA) where: Base-Base interactions energy: -57.364 where: short stacking energy: -51.211 Base-Backbone interact. energy: 1.617 local terms energy: -68.552303 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -392.641368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.641368 (E_RNA) where: Base-Base interactions energy: -261.966 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.336 local terms energy: -130.338611 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -37.628 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -392.255767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.255767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.255767 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.025 local terms energy: -131.404502 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -387.281440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281440 (E_RNA) where: Base-Base interactions energy: -265.705 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.007 local terms energy: -121.569823 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -367.898184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.898184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.898184 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -99.697 Base-Backbone interact. energy: -0.333 local terms energy: -129.015033 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -356.157332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.157332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.157332 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -110.036 Base-Backbone interact. energy: -0.008 local terms energy: -116.042040 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -336.287589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.287589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.287589 (E_RNA) where: Base-Base interactions energy: -218.963 where: short stacking energy: -83.634 Base-Backbone interact. energy: -1.020 local terms energy: -116.304608 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -260.453679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453679 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -73.018 Base-Backbone interact. energy: -1.535 local terms energy: -80.813023 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -120.682109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.682109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.682109 (E_RNA) where: Base-Base interactions energy: -42.387 where: short stacking energy: -34.348 Base-Backbone interact. energy: -0.359 local terms energy: -77.936444 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.692 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -106.654685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.654685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.654685 (E_RNA) where: Base-Base interactions energy: -25.352 where: short stacking energy: -25.124 Base-Backbone interact. energy: -1.287 local terms energy: -80.015891 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -16.610 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -106.109540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.109540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.109540 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.174 local terms energy: -72.087939 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -394.877718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.877718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.877718 (E_RNA) where: Base-Base interactions energy: -261.097 where: short stacking energy: -116.728 Base-Backbone interact. energy: -0.001 local terms energy: -133.780268 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -386.131718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.131718 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -124.270 Base-Backbone interact. energy: -0.029 local terms energy: -125.162642 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -377.059108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.059108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059108 (E_RNA) where: Base-Base interactions energy: -255.272 where: short stacking energy: -116.478 Base-Backbone interact. energy: -0.063 local terms energy: -121.723367 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.320 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -374.950409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.950409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.950409 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.487 local terms energy: -121.870779 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -365.599866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.599866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.599866 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -104.826 Base-Backbone interact. energy: 0.900 local terms energy: -124.279789 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -330.832573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832573 (E_RNA) where: Base-Base interactions energy: -219.564 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.014 local terms energy: -111.254184 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -272.805831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.805831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.805831 (E_RNA) where: Base-Base interactions energy: -175.652 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.109 local terms energy: -97.044768 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -132.236530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.236530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.236530 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -47.557 Base-Backbone interact. energy: 2.143 local terms energy: -69.037235 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -107.932384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.932384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.932384 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -36.890 Base-Backbone interact. energy: 5.021 local terms energy: -75.011453 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -115.060125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.060125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.060125 (E_RNA) where: Base-Base interactions energy: -48.182 where: short stacking energy: -42.024 Base-Backbone interact. energy: -0.642 local terms energy: -66.236327 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -392.469659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.469659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.469659 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.004 local terms energy: -128.892890 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -388.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.333590 (E_RNA) where: Base-Base interactions energy: -269.299 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.874 local terms energy: -118.159910 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -378.783823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.783823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783823 (E_RNA) where: Base-Base interactions energy: -249.862 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.201 local terms energy: -128.720895 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -362.248630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.248630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.248630 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.059 local terms energy: -118.509016 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -377.829221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.829221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829221 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.589 local terms energy: -118.112582 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -318.746931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.746931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746931 (E_RNA) where: Base-Base interactions energy: -213.758 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.028 local terms energy: -104.960734 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -294.932028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.932028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932028 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.698 local terms energy: -94.209298 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -19.289 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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -124.657343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.657343 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.373 local terms energy: -65.602903 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -113.098415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.098415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.098415 (E_RNA) where: Base-Base interactions energy: -46.500 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.192 local terms energy: -66.406367 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: 2.718 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: 284 Temperature: 1.350000 Total energy: -105.030718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.030718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.030718 (E_RNA) where: Base-Base interactions energy: -40.828 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.657 local terms energy: -63.545538 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -5.766 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -403.891006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.891006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891006 (E_RNA) where: Base-Base interactions energy: -272.448 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.284 local terms energy: -131.159712 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -389.728457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.728457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.728457 (E_RNA) where: Base-Base interactions energy: -269.203 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.598 local terms energy: -119.926941 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -383.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.864495 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.016 local terms energy: -129.358954 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -365.359387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.359387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.359387 (E_RNA) where: Base-Base interactions energy: -252.846 where: short stacking energy: -107.146 Base-Backbone interact. energy: -0.023 local terms energy: -112.489442 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -356.993066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.993066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.993066 (E_RNA) where: Base-Base interactions energy: -236.720 where: short stacking energy: -106.131 Base-Backbone interact. energy: -0.041 local terms energy: -120.232185 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.412 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -285.824630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.824630 (E_RNA) where: Base-Base interactions energy: -195.779 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.151 local terms energy: -89.894875 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -292.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.084169 (E_RNA) where: Base-Base interactions energy: -187.966 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.092 local terms energy: -104.026666 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -119.036302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.036302 (E_RNA) where: Base-Base interactions energy: -45.377 where: short stacking energy: -43.049 Base-Backbone interact. energy: 0.155 local terms energy: -73.814532 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -124.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.226897 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.372 local terms energy: -81.675485 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -107.082218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.082218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.082218 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.411 local terms energy: -73.701386 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -2.028 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: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -397.798887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798887 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.599 local terms energy: -129.420800 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -37.422 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: 286 Temperature: 0.950000 Total energy: -381.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.973006 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.257 local terms energy: -120.669426 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -361.265049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.265049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.265049 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.016 local terms energy: -116.279034 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -378.263290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.263290 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -116.858 Base-Backbone interact. energy: -0.280 local terms energy: -115.057791 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -359.969800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.969800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.969800 (E_RNA) where: Base-Base interactions energy: -248.052 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.160 local terms energy: -111.758254 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -288.321461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.321461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.321461 (E_RNA) where: Base-Base interactions energy: -185.493 where: short stacking energy: -80.784 Base-Backbone interact. energy: -0.150 local terms energy: -102.678459 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -276.820159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.820159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.820159 (E_RNA) where: Base-Base interactions energy: -180.603 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.447 local terms energy: -95.770524 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -14.803 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -119.108672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.108672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.108672 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -43.969 Base-Backbone interact. energy: -0.065 local terms energy: -72.656244 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -128.417081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.417081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.417081 (E_RNA) where: Base-Base interactions energy: -53.710 where: short stacking energy: -38.133 Base-Backbone interact. energy: -1.019 local terms energy: -73.687615 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -106.589204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589204 (E_RNA) where: Base-Base interactions energy: -37.290 where: short stacking energy: -20.380 Base-Backbone interact. energy: -0.213 local terms energy: -69.086744 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -15.431 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -397.811181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.811181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.811181 (E_RNA) where: Base-Base interactions energy: -266.627 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.002 local terms energy: -131.181722 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -394.355386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355386 (E_RNA) where: Base-Base interactions energy: -264.317 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.126 local terms energy: -129.912722 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -349.488341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.488341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.488341 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.009 local terms energy: -118.082075 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -31.303 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -370.431981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.431981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.431981 (E_RNA) where: Base-Base interactions energy: -248.588 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.657 local terms energy: -121.187336 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -359.720931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.720931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.720931 (E_RNA) where: Base-Base interactions energy: -253.593 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.266 local terms energy: -105.861806 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -298.948078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948078 (E_RNA) where: Base-Base interactions energy: -206.094 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.276 local terms energy: -92.577839 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -268.260920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.260920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.260920 (E_RNA) where: Base-Base interactions energy: -167.888 where: short stacking energy: -78.099 Base-Backbone interact. energy: -0.037 local terms energy: -100.335899 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.579 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -124.030302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030302 (E_RNA) where: Base-Base interactions energy: -52.375 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.434 local terms energy: -71.221379 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -119.904139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.904139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.904139 (E_RNA) where: Base-Base interactions energy: -51.435 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.540 local terms energy: -67.929120 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -102.991735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.991735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.991735 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.193 local terms energy: -64.740213 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -390.162833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.162833 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -121.655 Base-Backbone interact. energy: -0.003 local terms energy: -116.245731 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -16.351 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: 288 Temperature: 0.950000 Total energy: -376.883233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.883233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.883233 (E_RNA) where: Base-Base interactions energy: -255.490 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.174 local terms energy: -121.219723 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -374.515256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515256 (E_RNA) where: Base-Base interactions energy: -258.701 where: short stacking energy: -107.930 Base-Backbone interact. energy: -0.094 local terms energy: -115.720145 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -380.237016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.237016 (E_RNA) where: Base-Base interactions energy: -263.492 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.296 local terms energy: -116.449091 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -348.958565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.958565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.958565 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -106.504 Base-Backbone interact. energy: 0.021 local terms energy: -109.121332 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -292.276755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.276755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.276755 (E_RNA) where: Base-Base interactions energy: -198.122 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.634 local terms energy: -93.520697 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -270.514170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.514170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.514170 (E_RNA) where: Base-Base interactions energy: -168.207 where: short stacking energy: -67.176 Base-Backbone interact. energy: -0.925 local terms energy: -101.382082 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -16.203 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -125.067232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.067232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.067232 (E_RNA) where: Base-Base interactions energy: -63.582 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.447 local terms energy: -61.038411 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -12.728 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: 288 Temperature: 1.300000 Total energy: -107.496042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496042 (E_RNA) where: Base-Base interactions energy: -35.968 where: short stacking energy: -35.968 Base-Backbone interact. energy: -0.273 local terms energy: -71.255274 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -14.234 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: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -115.814015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.814015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.814015 (E_RNA) where: Base-Base interactions energy: -32.615 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.161 local terms energy: -83.037559 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -394.043995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.043995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.043995 (E_RNA) where: Base-Base interactions energy: -263.836 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.046 local terms energy: -130.162026 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -381.489820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.489820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.489820 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -113.429 Base-Backbone interact. energy: -0.085 local terms energy: -118.701456 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -34.546 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: 289 Temperature: 1.000000 Total energy: -369.772775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.772775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772775 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.916 local terms energy: -115.899199 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.579 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -363.987038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.987038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987038 (E_RNA) where: Base-Base interactions energy: -244.225 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.102 local terms energy: -119.659921 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -357.660300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.660300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.660300 (E_RNA) where: Base-Base interactions energy: -238.683 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.574 local terms energy: -118.402945 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.620 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -299.122913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.122913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.122913 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -91.662 Base-Backbone interact. energy: 0.553 local terms energy: -102.844399 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -276.553017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.553017 (E_RNA) where: Base-Base interactions energy: -174.898 where: short stacking energy: -69.890 Base-Backbone interact. energy: 0.350 local terms energy: -102.004926 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -126.951225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.951225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.951225 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -46.546 Base-Backbone interact. energy: -0.424 local terms energy: -73.460528 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -106.840225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.840225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.840225 (E_RNA) where: Base-Base interactions energy: -40.136 where: short stacking energy: -40.130 Base-Backbone interact. energy: -0.235 local terms energy: -66.470005 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -99.625204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.625204 (E_RNA) where: Base-Base interactions energy: -31.543 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.972 local terms energy: -67.110346 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -379.141415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.141415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.141415 (E_RNA) where: Base-Base interactions energy: -263.277 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.126 local terms energy: -115.738700 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -30.170 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -379.128765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.128765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.128765 (E_RNA) where: Base-Base interactions energy: -250.714 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.675 local terms energy: -127.739626 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -380.519520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.519520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.519520 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.197 local terms energy: -124.496673 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -370.592133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.592133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.592133 (E_RNA) where: Base-Base interactions energy: -250.107 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.333 local terms energy: -120.151680 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -366.247983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.247983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.247983 (E_RNA) where: Base-Base interactions energy: -246.813 where: short stacking energy: -111.920 Base-Backbone interact. energy: -0.077 local terms energy: -119.358254 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -300.105951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.105951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.105951 (E_RNA) where: Base-Base interactions energy: -206.572 where: short stacking energy: -92.387 Base-Backbone interact. energy: 1.979 local terms energy: -95.513420 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -19.460 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: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -273.323673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.323673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.323673 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -80.657 Base-Backbone interact. energy: 0.137 local terms energy: -97.530674 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -21.222 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -130.133086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.133086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.133086 (E_RNA) where: Base-Base interactions energy: -62.795 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.619 local terms energy: -66.718674 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -126.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.453042 (E_RNA) where: Base-Base interactions energy: -45.472 where: short stacking energy: -44.731 Base-Backbone interact. energy: -1.003 local terms energy: -79.978471 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -108.460587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.460587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.460587 (E_RNA) where: Base-Base interactions energy: -35.945 where: short stacking energy: -34.265 Base-Backbone interact. energy: 1.695 local terms energy: -74.209856 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -389.194466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.194466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.194466 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.501 local terms energy: -122.279141 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -393.695303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.695303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.695303 (E_RNA) where: Base-Base interactions energy: -266.062 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.143 local terms energy: -127.490020 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -377.583621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.583621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.583621 (E_RNA) where: Base-Base interactions energy: -255.409 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.571 local terms energy: -121.603190 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.565 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -355.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499791 (E_RNA) where: Base-Base interactions energy: -245.920 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.025 local terms energy: -109.554487 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -32.815 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -357.494467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.494467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.494467 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -107.116 Base-Backbone interact. energy: 0.111 local terms energy: -110.590894 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -31.971 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: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -297.424052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.424052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.424052 (E_RNA) where: Base-Base interactions energy: -203.303 where: short stacking energy: -95.642 Base-Backbone interact. energy: -0.313 local terms energy: -93.808270 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -272.814732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.814732 (E_RNA) where: Base-Base interactions energy: -182.730 where: short stacking energy: -75.350 Base-Backbone interact. energy: 0.198 local terms energy: -90.283103 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -117.134267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.134267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.134267 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.576 local terms energy: -78.539012 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -118.923081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.923081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.923081 (E_RNA) where: Base-Base interactions energy: -45.668 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.295 local terms energy: -72.959489 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -0.352 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: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -106.610001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610001 (E_RNA) where: Base-Base interactions energy: -46.656 where: short stacking energy: -24.374 Base-Backbone interact. energy: -0.956 local terms energy: -58.998518 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: 4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -386.414371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414371 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.787 local terms energy: -127.563203 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -393.610182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610182 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -118.681 Base-Backbone interact. energy: -0.283 local terms energy: -126.096856 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -363.922083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.922083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.922083 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.121 local terms energy: -125.554603 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -360.624246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.624246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.624246 (E_RNA) where: Base-Base interactions energy: -238.858 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.009 local terms energy: -121.757380 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -357.685705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.685705 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.072 local terms energy: -119.238173 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -300.117922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.117922 (E_RNA) where: Base-Base interactions energy: -193.911 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.160 local terms energy: -106.046433 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -280.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.472011 (E_RNA) where: Base-Base interactions energy: -177.519 where: short stacking energy: -83.362 Base-Backbone interact. energy: 1.030 local terms energy: -103.983271 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -19.332 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -121.672533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.672533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.672533 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -38.728 Base-Backbone interact. energy: -1.930 local terms energy: -75.392694 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -117.465961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.465961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.465961 (E_RNA) where: Base-Base interactions energy: -44.517 where: short stacking energy: -40.357 Base-Backbone interact. energy: 0.108 local terms energy: -73.056997 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -100.626512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.626512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.626512 (E_RNA) where: Base-Base interactions energy: -30.697 where: short stacking energy: -30.697 Base-Backbone interact. energy: -0.347 local terms energy: -69.582566 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -15.438 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -390.141513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.141513 (E_RNA) where: Base-Base interactions energy: -267.840 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.638 local terms energy: -121.663870 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -396.641222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.641222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.641222 (E_RNA) where: Base-Base interactions energy: -267.194 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.016 local terms energy: -129.430473 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -376.000781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.000781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.000781 (E_RNA) where: Base-Base interactions energy: -260.493 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.622 local terms energy: -114.886200 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -371.448824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.448824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.448824 (E_RNA) where: Base-Base interactions energy: -248.276 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.142 local terms energy: -123.030980 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -17.536 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -361.150555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.150555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.150555 (E_RNA) where: Base-Base interactions energy: -246.145 where: short stacking energy: -114.298 Base-Backbone interact. energy: 0.097 local terms energy: -115.103116 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -290.229066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.229066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.229066 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -78.028 Base-Backbone interact. energy: 1.080 local terms energy: -89.590394 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -21.242 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -283.486232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.486232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.486232 (E_RNA) where: Base-Base interactions energy: -192.033 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.284 local terms energy: -91.168344 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -128.177623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.177623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.177623 (E_RNA) where: Base-Base interactions energy: -51.080 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.315 local terms energy: -76.781931 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -105.215197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.215197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215197 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -37.482 Base-Backbone interact. energy: -0.129 local terms energy: -67.402511 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -114.136347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.136347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.136347 (E_RNA) where: Base-Base interactions energy: -51.277 where: short stacking energy: -22.184 Base-Backbone interact. energy: -0.523 local terms energy: -62.336579 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: 8.045 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -397.976323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.976323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.976323 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -129.165 Base-Backbone interact. energy: -0.608 local terms energy: -129.065425 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.546 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -378.589773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.589773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589773 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.008 local terms energy: -125.035963 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -373.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277676 (E_RNA) where: Base-Base interactions energy: -259.650 where: short stacking energy: -111.510 Base-Backbone interact. energy: -0.016 local terms energy: -113.612040 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -370.015837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015837 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -113.154 Base-Backbone interact. energy: -0.170 local terms energy: -117.618141 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -362.478577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.478577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.478577 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.001 local terms energy: -118.238079 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.894 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -277.440440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.440440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.440440 (E_RNA) where: Base-Base interactions energy: -181.870 where: short stacking energy: -80.921 Base-Backbone interact. energy: -1.780 local terms energy: -93.791127 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -313.133433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.133433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.133433 (E_RNA) where: Base-Base interactions energy: -208.425 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.112 local terms energy: -104.595657 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -114.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.955069 (E_RNA) where: Base-Base interactions energy: -42.355 where: short stacking energy: -21.827 Base-Backbone interact. energy: 0.345 local terms energy: -72.944602 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -128.527344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.527344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.527344 (E_RNA) where: Base-Base interactions energy: -52.117 where: short stacking energy: -38.110 Base-Backbone interact. energy: 1.165 local terms energy: -77.575078 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: 3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -107.210657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.210657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.210657 (E_RNA) where: Base-Base interactions energy: -44.492 where: short stacking energy: -27.957 Base-Backbone interact. energy: 0.075 local terms energy: -62.792991 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: 3.094 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -398.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.846553 (E_RNA) where: Base-Base interactions energy: -273.025 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.003 local terms energy: -125.819238 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -380.710350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710350 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.072 local terms energy: -122.666247 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -374.925437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.925437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.925437 (E_RNA) where: Base-Base interactions energy: -252.282 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.598 local terms energy: -122.044736 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -382.045329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.045329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045329 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.387 local terms energy: -120.940903 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.003 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -357.768140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.768140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.768140 (E_RNA) where: Base-Base interactions energy: -243.619 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.160 local terms energy: -113.989512 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -303.349722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.349722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.349722 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -91.415 Base-Backbone interact. energy: -1.160 local terms energy: -102.861914 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -272.099127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.099127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.099127 (E_RNA) where: Base-Base interactions energy: -171.962 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.818 local terms energy: -99.318985 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -144.581795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.581795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.581795 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.135 local terms energy: -74.509504 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -9.285 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: 295 Temperature: 1.300000 Total energy: -113.632483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632483 (E_RNA) where: Base-Base interactions energy: -32.006 where: short stacking energy: -32.016 Base-Backbone interact. energy: -0.589 local terms energy: -81.036971 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -112.685431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.685431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.685431 (E_RNA) where: Base-Base interactions energy: -43.662 where: short stacking energy: -39.956 Base-Backbone interact. energy: -0.258 local terms energy: -68.765220 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -390.338611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.338611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.338611 (E_RNA) where: Base-Base interactions energy: -267.845 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.389 local terms energy: -122.104430 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -373.250820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.250820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.250820 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.017 local terms energy: -120.649440 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.267 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -374.784221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.784221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.784221 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.009 local terms energy: -124.309058 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -370.845163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845163 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.478 local terms energy: -120.558074 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -362.101423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.101423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.101423 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.258 local terms energy: -108.288231 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -11.485 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -283.095604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.095604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.095604 (E_RNA) where: Base-Base interactions energy: -197.335 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.641 local terms energy: -85.119541 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -22.159 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -272.879214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.879214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.879214 (E_RNA) where: Base-Base interactions energy: -175.904 where: short stacking energy: -64.873 Base-Backbone interact. energy: -1.431 local terms energy: -95.544871 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -14.365 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -129.303819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.303819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.303819 (E_RNA) where: Base-Base interactions energy: -56.527 where: short stacking energy: -36.021 Base-Backbone interact. energy: 3.115 local terms energy: -75.891560 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -10.132 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -121.034357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.034357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.034357 (E_RNA) where: Base-Base interactions energy: -47.246 where: short stacking energy: -20.734 Base-Backbone interact. energy: -0.318 local terms energy: -73.469737 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -120.398056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.398056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.398056 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.063 local terms energy: -76.138771 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -9.043 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -382.738361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.738361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.738361 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.942 local terms energy: -116.561342 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -19.380 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: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -385.379733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.379733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.379733 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -114.172 Base-Backbone interact. energy: -0.439 local terms energy: -123.690410 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -378.716235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.716235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716235 (E_RNA) where: Base-Base interactions energy: -266.520 where: short stacking energy: -120.556 Base-Backbone interact. energy: -1.051 local terms energy: -111.145144 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -10.274 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: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -382.053143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053143 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.469 local terms energy: -127.323599 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -372.585259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.585259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.585259 (E_RNA) where: Base-Base interactions energy: -257.193 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.186 local terms energy: -115.206721 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -255.564163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.564163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.564163 (E_RNA) where: Base-Base interactions energy: -169.362 where: short stacking energy: -80.792 Base-Backbone interact. energy: -0.582 local terms energy: -85.619715 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -280.260297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.260297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.260297 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.553 local terms energy: -86.664789 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -157.568264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.568264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.568264 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -44.027 Base-Backbone interact. energy: 1.156 local terms energy: -77.846512 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -118.474261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.474261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.474261 (E_RNA) where: Base-Base interactions energy: -47.104 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.287 local terms energy: -71.083223 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -7.810 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: 297 Temperature: 1.350000 Total energy: -117.579070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.579070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.579070 (E_RNA) where: Base-Base interactions energy: -57.182 where: short stacking energy: -38.248 Base-Backbone interact. energy: 1.055 local terms energy: -61.452067 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -11.995 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: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -394.537559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.537559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.537559 (E_RNA) where: Base-Base interactions energy: -269.367 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.001 local terms energy: -125.169823 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -388.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459177 (E_RNA) where: Base-Base interactions energy: -268.359 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.001 local terms energy: -120.099755 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -15.994 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: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -379.293710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293710 (E_RNA) where: Base-Base interactions energy: -257.155 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.426 local terms energy: -121.713106 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -16.865 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -365.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.252467 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.008 local terms energy: -112.383659 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -358.024988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.024988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.024988 (E_RNA) where: Base-Base interactions energy: -247.900 where: short stacking energy: -102.980 Base-Backbone interact. energy: 0.859 local terms energy: -110.984254 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -275.908296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.908296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.908296 (E_RNA) where: Base-Base interactions energy: -178.163 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.146 local terms energy: -97.599371 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -17.557 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -280.700305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.700305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.700305 (E_RNA) where: Base-Base interactions energy: -186.536 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.210 local terms energy: -93.953891 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -143.700625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.700625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.700625 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -37.776 Base-Backbone interact. energy: -0.308 local terms energy: -73.337916 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -5.754 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -113.949588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.949588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.949588 (E_RNA) where: Base-Base interactions energy: -45.827 where: short stacking energy: -43.275 Base-Backbone interact. energy: 0.287 local terms energy: -68.409783 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -104.710776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.710776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.710776 (E_RNA) where: Base-Base interactions energy: -41.359 where: short stacking energy: -23.873 Base-Backbone interact. energy: -0.535 local terms energy: -62.816365 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: 0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -388.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620466 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.570 local terms energy: -122.626666 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -370.563213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.563213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.563213 (E_RNA) where: Base-Base interactions energy: -247.620 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.203 local terms energy: -122.740799 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -379.270516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.270516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.270516 (E_RNA) where: Base-Base interactions energy: -249.775 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.656 local terms energy: -128.840330 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -18.458 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -377.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.097203 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -109.565 Base-Backbone interact. energy: -1.793 local terms energy: -130.056736 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -19.347 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -361.451043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.451043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.451043 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.088 local terms energy: -113.389547 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.643 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -302.170332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.170332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.170332 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.071 local terms energy: -95.729347 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -273.299885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.299885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.299885 (E_RNA) where: Base-Base interactions energy: -176.646 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.652 local terms energy: -96.001378 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -174.347565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.347565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.347565 (E_RNA) where: Base-Base interactions energy: -97.429 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.168 local terms energy: -76.750171 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -118.773451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.773451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.773451 (E_RNA) where: Base-Base interactions energy: -41.277 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.360 local terms energy: -77.136780 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -8.531 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -112.236617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.236617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.236617 (E_RNA) where: Base-Base interactions energy: -42.495 where: short stacking energy: -40.230 Base-Backbone interact. energy: 0.145 local terms energy: -69.886688 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -402.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907266 (E_RNA) where: Base-Base interactions energy: -279.832 where: short stacking energy: -122.731 Base-Backbone interact. energy: -0.008 local terms energy: -123.067357 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -380.488796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.488796 (E_RNA) where: Base-Base interactions energy: -262.445 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.793 local terms energy: -117.250887 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -381.487055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.487055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.487055 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.099 local terms energy: -120.971631 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -372.289059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.289059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.289059 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.592 local terms energy: -111.620785 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -305.811607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.811607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.811607 (E_RNA) where: Base-Base interactions energy: -199.139 where: short stacking energy: -85.591 Base-Backbone interact. energy: -0.164 local terms energy: -106.508115 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -342.400481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.400481 (E_RNA) where: Base-Base interactions energy: -231.687 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.151 local terms energy: -110.562076 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -254.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.877668 (E_RNA) where: Base-Base interactions energy: -170.506 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.730 local terms energy: -83.641434 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -173.438809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.438809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.438809 (E_RNA) where: Base-Base interactions energy: -92.083 where: short stacking energy: -56.048 Base-Backbone interact. energy: 0.481 local terms energy: -81.836833 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -11.453 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -105.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.813687 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -37.218 Base-Backbone interact. energy: 0.325 local terms energy: -68.920637 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -3.649 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -104.553799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.553799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.553799 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.417 local terms energy: -64.295797 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -402.181876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.181876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181876 (E_RNA) where: Base-Base interactions energy: -277.076 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.540 local terms energy: -124.565945 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -381.954205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.954205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.954205 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.486 local terms energy: -121.051945 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -371.690328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.690328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.690328 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -108.970 Base-Backbone interact. energy: -0.199 local terms energy: -115.809600 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -32.920 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -370.916726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.916726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.916726 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.049 local terms energy: -120.700406 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -310.920760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920760 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -94.283 Base-Backbone interact. energy: -0.360 local terms energy: -101.839990 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -359.662208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.662208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.662208 (E_RNA) where: Base-Base interactions energy: -250.124 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.033 local terms energy: -109.504811 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.445 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -265.329511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.329511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.329511 (E_RNA) where: Base-Base interactions energy: -172.249 where: short stacking energy: -81.487 Base-Backbone interact. energy: 0.743 local terms energy: -93.823928 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.230 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -124.024937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.024937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.024937 (E_RNA) where: Base-Base interactions energy: -58.957 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.165 local terms energy: -64.903167 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -110.277273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.277273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.277273 (E_RNA) where: Base-Base interactions energy: -47.996 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.179 local terms energy: -62.102893 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -98.861158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.861158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.861158 (E_RNA) where: Base-Base interactions energy: -38.959 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.645 local terms energy: -59.257420 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -12.375 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -387.848862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.848862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.848862 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -113.438 Base-Backbone interact. energy: 0.035 local terms energy: -123.197295 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -387.321282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.321282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.321282 (E_RNA) where: Base-Base interactions energy: -262.955 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.041 local terms energy: -124.325229 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -372.186861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.186861 (E_RNA) where: Base-Base interactions energy: -252.520 where: short stacking energy: -109.497 Base-Backbone interact. energy: -0.249 local terms energy: -119.417624 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -361.550590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.550590 (E_RNA) where: Base-Base interactions energy: -243.098 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.656 local terms energy: -117.796540 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -358.934137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.934137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.934137 (E_RNA) where: Base-Base interactions energy: -242.171 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.046 local terms energy: -116.717132 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -15.873 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -289.693542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.693542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.693542 (E_RNA) where: Base-Base interactions energy: -182.910 where: short stacking energy: -80.904 Base-Backbone interact. energy: -0.173 local terms energy: -106.609668 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -273.811284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.811284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.811284 (E_RNA) where: Base-Base interactions energy: -172.229 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.763 local terms energy: -100.819019 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -18.255 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -116.280426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.280426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.280426 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -38.722 Base-Backbone interact. energy: 0.648 local terms energy: -77.540048 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -107.826256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.826256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.826256 (E_RNA) where: Base-Base interactions energy: -33.302 where: short stacking energy: -25.427 Base-Backbone interact. energy: -0.560 local terms energy: -73.963803 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -112.048536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.048536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.048536 (E_RNA) where: Base-Base interactions energy: -44.755 where: short stacking energy: -42.275 Base-Backbone interact. energy: -0.169 local terms energy: -67.125187 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -0.635 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -398.471962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.471962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.471962 (E_RNA) where: Base-Base interactions energy: -273.117 where: short stacking energy: -119.588 Base-Backbone interact. energy: -0.007 local terms energy: -125.347035 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.607 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -382.665039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.665039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.665039 (E_RNA) where: Base-Base interactions energy: -265.142 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.427 local terms energy: -117.096397 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -36.796 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -374.608707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.608707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.608707 (E_RNA) where: Base-Base interactions energy: -257.684 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.045 local terms energy: -116.879882 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -368.494857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.494857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.494857 (E_RNA) where: Base-Base interactions energy: -256.849 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.026 local terms energy: -111.619136 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -363.281084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281084 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -112.781 Base-Backbone interact. energy: -0.014 local terms energy: -117.111126 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -15.388 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -295.136506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.136506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.136506 (E_RNA) where: Base-Base interactions energy: -188.975 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.941 local terms energy: -105.220209 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -258.482945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.482945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.482945 (E_RNA) where: Base-Base interactions energy: -167.242 where: short stacking energy: -73.799 Base-Backbone interact. energy: -0.028 local terms energy: -91.212821 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -107.446332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.446332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.446332 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -30.433 Base-Backbone interact. energy: -1.006 local terms energy: -70.592308 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: 9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -106.685725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.685725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.685725 (E_RNA) where: Base-Base interactions energy: -45.341 where: short stacking energy: -25.668 Base-Backbone interact. energy: -0.220 local terms energy: -61.125234 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: 3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -121.644096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.644096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.644096 (E_RNA) where: Base-Base interactions energy: -52.847 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.250 local terms energy: -68.546251 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -4.549 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -401.926722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.926722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.926722 (E_RNA) where: Base-Base interactions energy: -279.654 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.615 local terms energy: -121.658312 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -388.221370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.221370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.221370 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.049 local terms energy: -115.063063 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -380.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555966 (E_RNA) where: Base-Base interactions energy: -254.591 where: short stacking energy: -114.218 Base-Backbone interact. energy: -1.179 local terms energy: -124.785871 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.777 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -372.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.325486 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.050 local terms energy: -117.195018 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -363.554276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.554276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.554276 (E_RNA) where: Base-Base interactions energy: -258.190 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.977 local terms energy: -104.387412 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -32.300 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -289.955397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.955397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.955397 (E_RNA) where: Base-Base interactions energy: -202.668 where: short stacking energy: -81.425 Base-Backbone interact. energy: 0.595 local terms energy: -87.883325 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -262.568487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.568487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.568487 (E_RNA) where: Base-Base interactions energy: -166.912 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.052 local terms energy: -95.604240 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -116.711291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.711291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.711291 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.346 local terms energy: -68.216479 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.223 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -113.357757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.357757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.357757 (E_RNA) where: Base-Base interactions energy: -39.476 where: short stacking energy: -39.156 Base-Backbone interact. energy: -0.363 local terms energy: -73.519033 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -119.940008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.940008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.940008 (E_RNA) where: Base-Base interactions energy: -46.869 where: short stacking energy: -42.827 Base-Backbone interact. energy: -0.862 local terms energy: -72.209864 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -396.485941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.485941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.485941 (E_RNA) where: Base-Base interactions energy: -273.339 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.008 local terms energy: -123.139006 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -387.311612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.311612 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.250 local terms energy: -121.716201 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.132 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -384.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369829 (E_RNA) where: Base-Base interactions energy: -260.177 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.115 local terms energy: -124.077824 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -384.958495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.958495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.958495 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -121.664 Base-Backbone interact. energy: -0.090 local terms energy: -119.642791 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -350.770690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.770690 (E_RNA) where: Base-Base interactions energy: -246.168 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.923 local terms energy: -103.679735 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -298.573167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573167 (E_RNA) where: Base-Base interactions energy: -191.986 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.118 local terms energy: -106.469918 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -269.513411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.513411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.513411 (E_RNA) where: Base-Base interactions energy: -178.125 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.039 local terms energy: -91.349592 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -121.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.399771 (E_RNA) where: Base-Base interactions energy: -44.949 where: short stacking energy: -37.506 Base-Backbone interact. energy: -0.060 local terms energy: -76.391515 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -120.410546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.410546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.410546 (E_RNA) where: Base-Base interactions energy: -61.093 where: short stacking energy: -34.251 Base-Backbone interact. energy: -0.227 local terms energy: -59.090287 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: 1.575 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -119.358168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.358168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.358168 (E_RNA) where: Base-Base interactions energy: -35.290 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.316 local terms energy: -83.751418 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -388.059258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.059258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.059258 (E_RNA) where: Base-Base interactions energy: -267.343 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.025 local terms energy: -120.691148 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -378.452282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.452282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.452282 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -115.630 Base-Backbone interact. energy: -0.814 local terms energy: -118.055068 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -377.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.724226 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.295 local terms energy: -127.216941 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -38.790 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -362.229167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.229167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.229167 (E_RNA) where: Base-Base interactions energy: -246.938 where: short stacking energy: -112.011 Base-Backbone interact. energy: -0.019 local terms energy: -115.271944 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -21.360 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -357.546238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.546238 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.238 local terms energy: -110.642745 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -298.696108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.696108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.696108 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -88.068 Base-Backbone interact. energy: 0.755 local terms energy: -99.342219 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -291.762710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.762710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.762710 (E_RNA) where: Base-Base interactions energy: -184.370 where: short stacking energy: -74.030 Base-Backbone interact. energy: -0.020 local terms energy: -107.372626 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -110.930100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930100 (E_RNA) where: Base-Base interactions energy: -45.743 where: short stacking energy: -43.320 Base-Backbone interact. energy: -0.272 local terms energy: -64.914923 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -1.519 tors. eta vs tors. theta energy: 0.607 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: 306 Temperature: 1.300000 Total energy: -105.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.411950 (E_RNA) where: Base-Base interactions energy: -31.745 where: short stacking energy: -22.950 Base-Backbone interact. energy: -0.397 local terms energy: -73.270674 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -115.170255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.170255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.170255 (E_RNA) where: Base-Base interactions energy: -45.892 where: short stacking energy: -36.986 Base-Backbone interact. energy: -0.454 local terms energy: -68.824188 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: 1.478 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -380.175693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.175693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.175693 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -119.703 Base-Backbone interact. energy: -0.000 local terms energy: -117.425235 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -388.631326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.631326 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.020 local terms energy: -121.590851 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -378.902162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.902162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.902162 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -110.547 Base-Backbone interact. energy: -1.651 local terms energy: -124.233136 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -369.042173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.042173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.042173 (E_RNA) where: Base-Base interactions energy: -256.770 where: short stacking energy: -119.624 Base-Backbone interact. energy: -1.006 local terms energy: -111.265652 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -354.454140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.454140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.454140 (E_RNA) where: Base-Base interactions energy: -236.975 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.479 local terms energy: -116.999729 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -306.706689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.706689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.706689 (E_RNA) where: Base-Base interactions energy: -204.523 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.043 local terms energy: -102.140353 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -26.550 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: 307 Temperature: 1.200000 Total energy: -277.829925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.829925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.829925 (E_RNA) where: Base-Base interactions energy: -172.198 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.017 local terms energy: -105.614988 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -123.235178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.235178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.235178 (E_RNA) where: Base-Base interactions energy: -48.714 where: short stacking energy: -48.714 Base-Backbone interact. energy: 0.848 local terms energy: -75.370056 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -106.612163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.612163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.612163 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.311 local terms energy: -67.404443 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: 1.012 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -128.235384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.235384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.235384 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.222 local terms energy: -80.765313 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -7.138 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -389.303606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.303606 (E_RNA) where: Base-Base interactions energy: -259.304 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.001 local terms energy: -129.999120 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -32.230 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -389.965726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.965726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.965726 (E_RNA) where: Base-Base interactions energy: -270.773 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.002 local terms energy: -119.190296 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -391.656158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.656158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656158 (E_RNA) where: Base-Base interactions energy: -266.702 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.000 local terms energy: -124.953265 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.596 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -365.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.873042 (E_RNA) where: Base-Base interactions energy: -244.350 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.089 local terms energy: -121.434431 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -365.997789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.997789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.997789 (E_RNA) where: Base-Base interactions energy: -257.589 where: short stacking energy: -115.034 Base-Backbone interact. energy: -0.017 local terms energy: -108.391882 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -322.641697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.641697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.641697 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -89.195 Base-Backbone interact. energy: -0.272 local terms energy: -104.287247 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.552 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: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -275.424122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.424122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.424122 (E_RNA) where: Base-Base interactions energy: -177.193 where: short stacking energy: -71.535 Base-Backbone interact. energy: 1.377 local terms energy: -99.607896 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -127.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.443649 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -35.056 Base-Backbone interact. energy: 0.642 local terms energy: -78.337139 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -8.205 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -116.761984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.761984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.761984 (E_RNA) where: Base-Base interactions energy: -35.828 where: short stacking energy: -35.828 Base-Backbone interact. energy: -0.157 local terms energy: -80.777405 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -6.835 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -99.760805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.760805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.760805 (E_RNA) where: Base-Base interactions energy: -38.306 where: short stacking energy: -23.850 Base-Backbone interact. energy: 0.047 local terms energy: -61.501955 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -391.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.609219 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.259 local terms energy: -125.467205 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -390.002513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002513 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.102 local terms energy: -130.139119 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -22.408 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: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -379.605396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.605396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605396 (E_RNA) where: Base-Base interactions energy: -255.959 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.068 local terms energy: -123.578068 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -373.537892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.537892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.537892 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.315 local terms energy: -123.395018 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -363.184962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.184962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.184962 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -108.627 Base-Backbone interact. energy: -0.332 local terms energy: -120.532353 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -36.323 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -318.505727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.505727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505727 (E_RNA) where: Base-Base interactions energy: -220.161 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.668 local terms energy: -97.677185 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -278.811069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811069 (E_RNA) where: Base-Base interactions energy: -186.485 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.085 local terms energy: -92.241275 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -126.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.424288 (E_RNA) where: Base-Base interactions energy: -51.474 where: short stacking energy: -50.366 Base-Backbone interact. energy: -1.944 local terms energy: -73.005882 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -8.150 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: 309 Temperature: 1.300000 Total energy: -106.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.141036 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -30.398 Base-Backbone interact. energy: -1.619 local terms energy: -57.620902 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: 1.531 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -108.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.195943 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -33.260 Base-Backbone interact. energy: -0.312 local terms energy: -70.212170 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -397.573998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.573998 (E_RNA) where: Base-Base interactions energy: -265.946 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.003 local terms energy: -131.625106 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -35.356 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -393.486766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.486766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.486766 (E_RNA) where: Base-Base interactions energy: -267.648 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.060 local terms energy: -125.778556 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -38.083 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -381.308275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.308275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.308275 (E_RNA) where: Base-Base interactions energy: -263.843 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.001 local terms energy: -117.463698 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -370.519805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.519805 (E_RNA) where: Base-Base interactions energy: -253.323 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.037 local terms energy: -117.159748 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -364.249092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.249092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.249092 (E_RNA) where: Base-Base interactions energy: -245.484 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.587 local terms energy: -118.177514 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -324.218692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.218692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.218692 (E_RNA) where: Base-Base interactions energy: -219.705 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.657 local terms energy: -103.856597 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -23.673 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: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -281.629310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.629310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.629310 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -81.317 Base-Backbone interact. energy: -0.190 local terms energy: -91.979588 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -166.072749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.072749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.072749 (E_RNA) where: Base-Base interactions energy: -76.713 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.096 local terms energy: -89.263340 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -14.101 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -114.693407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.693407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.693407 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -27.166 Base-Backbone interact. energy: 0.514 local terms energy: -77.186909 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 1.288 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -104.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582574 (E_RNA) where: Base-Base interactions energy: -32.058 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.572 local terms energy: -71.952238 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -12.234 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -400.377440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.377440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377440 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -128.047 Base-Backbone interact. energy: -0.943 local terms energy: -128.618740 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -376.902887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.902887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.902887 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.011 local terms energy: -132.401811 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -386.669566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.669566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.669566 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.035 local terms energy: -125.923631 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -372.523690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.523690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.523690 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.519 local terms energy: -119.166287 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -354.497293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.497293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.497293 (E_RNA) where: Base-Base interactions energy: -238.533 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.082 local terms energy: -115.881939 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -331.795387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.795387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.795387 (E_RNA) where: Base-Base interactions energy: -223.394 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.170 local terms energy: -108.231337 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -27.611 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -292.703590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.703590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.703590 (E_RNA) where: Base-Base interactions energy: -196.151 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.824 local terms energy: -95.729171 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -130.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.949276 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -24.650 Base-Backbone interact. energy: -0.457 local terms energy: -85.719764 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -9.083 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -125.662928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.662928 (E_RNA) where: Base-Base interactions energy: -50.623 where: short stacking energy: -38.760 Base-Backbone interact. energy: 0.666 local terms energy: -75.706362 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -109.436524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436524 (E_RNA) where: Base-Base interactions energy: -30.757 where: short stacking energy: -30.328 Base-Backbone interact. energy: -0.992 local terms energy: -77.687719 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -383.460481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460481 (E_RNA) where: Base-Base interactions energy: -267.873 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.238 local terms energy: -115.348812 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -379.980942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980942 (E_RNA) where: Base-Base interactions energy: -254.502 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.896 local terms energy: -124.583600 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.442 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -374.191883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.191883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.191883 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -117.408 Base-Backbone interact. energy: -2.143 local terms energy: -109.844467 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -360.847562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.847562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.847562 (E_RNA) where: Base-Base interactions energy: -239.188 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.262 local terms energy: -121.397535 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -361.082100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.082100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.082100 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.213 local terms energy: -107.368884 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -326.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.020158 (E_RNA) where: Base-Base interactions energy: -214.617 where: short stacking energy: -93.442 Base-Backbone interact. energy: -0.694 local terms energy: -110.709154 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -298.766195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.766195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.766195 (E_RNA) where: Base-Base interactions energy: -192.467 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.142 local terms energy: -106.158006 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -118.728853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.728853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.728853 (E_RNA) where: Base-Base interactions energy: -43.277 where: short stacking energy: -32.046 Base-Backbone interact. energy: -0.222 local terms energy: -75.230101 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -15.678 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -117.113821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.113821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.113821 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -45.774 Base-Backbone interact. energy: -0.173 local terms energy: -68.246775 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -122.833863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.833863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.833863 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -37.812 Base-Backbone interact. energy: -0.335 local terms energy: -77.041670 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -14.755 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: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -394.194006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.194006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194006 (E_RNA) where: Base-Base interactions energy: -270.231 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.016 local terms energy: -123.947041 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -384.248548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.248548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.248548 (E_RNA) where: Base-Base interactions energy: -273.282 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.006 local terms energy: -110.960417 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -383.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.315462 (E_RNA) where: Base-Base interactions energy: -255.601 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.663 local terms energy: -127.051535 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -377.247545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.247545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.247545 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -114.187 Base-Backbone interact. energy: -1.234 local terms energy: -123.130285 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -371.873657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.873657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.873657 (E_RNA) where: Base-Base interactions energy: -245.242 where: short stacking energy: -120.497 Base-Backbone interact. energy: -0.488 local terms energy: -126.142886 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.423 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -315.521796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521796 (E_RNA) where: Base-Base interactions energy: -216.300 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.243 local terms energy: -98.978811 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -22.724 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -300.268250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.268250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268250 (E_RNA) where: Base-Base interactions energy: -195.828 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.228 local terms energy: -104.212899 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -11.808 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -115.200711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.200711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.200711 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.174 local terms energy: -74.225794 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -115.932078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.932078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.932078 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -21.994 Base-Backbone interact. energy: -0.539 local terms energy: -83.908828 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.804 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -108.221377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.221377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.221377 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -34.992 Base-Backbone interact. energy: -1.268 local terms energy: -70.216503 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -383.830340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.830340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.830340 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.116 local terms energy: -124.199475 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -388.398578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.398578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.398578 (E_RNA) where: Base-Base interactions energy: -260.373 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.042 local terms energy: -127.983135 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -373.941561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.941561 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.332 local terms energy: -118.345484 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -380.182787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.182787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182787 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.288 local terms energy: -120.725656 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -322.999791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.999791 (E_RNA) where: Base-Base interactions energy: -219.175 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.563 local terms energy: -103.261023 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -365.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.356701 (E_RNA) where: Base-Base interactions energy: -250.950 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.005 local terms energy: -114.401246 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -296.965129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965129 (E_RNA) where: Base-Base interactions energy: -190.992 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.341 local terms energy: -105.632865 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -119.835320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.835320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.835320 (E_RNA) where: Base-Base interactions energy: -50.303 where: short stacking energy: -50.303 Base-Backbone interact. energy: -1.315 local terms energy: -68.217255 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -16.706 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -145.470018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.470018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.470018 (E_RNA) where: Base-Base interactions energy: -61.630 where: short stacking energy: -40.177 Base-Backbone interact. energy: 0.742 local terms energy: -84.582140 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -105.025519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.025519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.025519 (E_RNA) where: Base-Base interactions energy: -36.104 where: short stacking energy: -33.846 Base-Backbone interact. energy: -1.274 local terms energy: -67.648196 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -398.084306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.084306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.084306 (E_RNA) where: Base-Base interactions energy: -263.827 where: short stacking energy: -122.005 Base-Backbone interact. energy: -1.280 local terms energy: -132.977465 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -384.673643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.673643 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.026 local terms energy: -123.005421 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -377.916213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916213 (E_RNA) where: Base-Base interactions energy: -248.227 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.003 local terms energy: -129.685614 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -364.692130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.692130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.692130 (E_RNA) where: Base-Base interactions energy: -254.541 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.184 local terms energy: -109.967691 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -11.523 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -334.885113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.885113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.885113 (E_RNA) where: Base-Base interactions energy: -220.300 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.335 local terms energy: -114.249323 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -350.032526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.032526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.032526 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.341 local terms energy: -111.515340 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -311.987852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.987852 (E_RNA) where: Base-Base interactions energy: -218.711 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.043 local terms energy: -93.234069 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -177.672546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.672546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.672546 (E_RNA) where: Base-Base interactions energy: -110.527 where: short stacking energy: -51.377 Base-Backbone interact. energy: -1.218 local terms energy: -65.928087 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -7.784 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -133.840414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.840414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.840414 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.604 local terms energy: -78.913550 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -7.617 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: 315 Temperature: 1.350000 Total energy: -117.872022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.872022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.872022 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.387 local terms energy: -79.392504 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -394.326287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.326287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.326287 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.333 local terms energy: -129.517973 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -383.250721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.250721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.250721 (E_RNA) where: Base-Base interactions energy: -255.279 where: short stacking energy: -116.845 Base-Backbone interact. energy: 0.635 local terms energy: -128.606405 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -383.564495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564495 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.001 local terms energy: -125.608012 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.715 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: 316 Temperature: 1.050000 Total energy: -360.585180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.585180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585180 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.159 local terms energy: -111.968985 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -369.153762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.153762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.153762 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.007 local terms energy: -116.248062 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -10.444 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -309.774427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774427 (E_RNA) where: Base-Base interactions energy: -210.829 where: short stacking energy: -91.733 Base-Backbone interact. energy: 2.317 local terms energy: -101.262781 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -277.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.972059 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -73.802 Base-Backbone interact. energy: 1.280 local terms energy: -80.809815 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -180.810186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.810186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.810186 (E_RNA) where: Base-Base interactions energy: -94.585 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.360 local terms energy: -85.865329 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -136.894245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.894245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.894245 (E_RNA) where: Base-Base interactions energy: -64.398 where: short stacking energy: -25.877 Base-Backbone interact. energy: 1.176 local terms energy: -73.671498 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -106.372440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.372440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.372440 (E_RNA) where: Base-Base interactions energy: -36.229 where: short stacking energy: -36.229 Base-Backbone interact. energy: -0.184 local terms energy: -69.959334 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -392.810237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.810237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.810237 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.003 local terms energy: -124.607837 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -375.009484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.009484 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.043 local terms energy: -114.956472 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -34.170 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -375.122278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.122278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.122278 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -108.667 Base-Backbone interact. energy: -0.544 local terms energy: -118.336755 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -382.809016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.809016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.809016 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.361 local terms energy: -122.908383 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -390.295087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.295087 (E_RNA) where: Base-Base interactions energy: -271.229 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.005 local terms energy: -119.061932 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -309.777254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.777254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777254 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.184 local terms energy: -93.151906 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -281.232706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.232706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.232706 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -85.051 Base-Backbone interact. energy: -0.985 local terms energy: -86.766100 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -166.193142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.193142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.193142 (E_RNA) where: Base-Base interactions energy: -100.892 where: short stacking energy: -39.147 Base-Backbone interact. energy: -1.428 local terms energy: -63.873166 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -107.911683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.911683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911683 (E_RNA) where: Base-Base interactions energy: -28.756 where: short stacking energy: -23.088 Base-Backbone interact. energy: -4.278 local terms energy: -74.877705 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -108.174553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.174553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.174553 (E_RNA) where: Base-Base interactions energy: -38.118 where: short stacking energy: -28.799 Base-Backbone interact. energy: 2.830 local terms energy: -72.886868 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -394.634502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.634502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.634502 (E_RNA) where: Base-Base interactions energy: -269.183 where: short stacking energy: -123.218 Base-Backbone interact. energy: -0.052 local terms energy: -125.399189 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -392.873063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873063 (E_RNA) where: Base-Base interactions energy: -264.475 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.674 local terms energy: -127.724630 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.778 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -378.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.009911 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.650 local terms energy: -122.514203 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -375.133838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133838 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -114.622 Base-Backbone interact. energy: -0.019 local terms energy: -125.424825 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.711 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -373.121567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121567 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.239 local terms energy: -122.590513 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.235 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: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -329.306613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.306613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.306613 (E_RNA) where: Base-Base interactions energy: -228.433 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.200 local terms energy: -100.673522 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -298.865547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.865547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.865547 (E_RNA) where: Base-Base interactions energy: -205.088 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.141 local terms energy: -93.636310 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -124.023763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.023763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.023763 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.438 local terms energy: -68.824792 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -122.147519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.147519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.147519 (E_RNA) where: Base-Base interactions energy: -52.541 where: short stacking energy: -46.602 Base-Backbone interact. energy: 1.781 local terms energy: -71.387575 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -97.979098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.979098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.979098 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -15.128 Base-Backbone interact. energy: 0.427 local terms energy: -63.158771 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -1.212 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -398.774688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.774688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.774688 (E_RNA) where: Base-Base interactions energy: -269.785 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.583 local terms energy: -128.406966 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -387.028483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.028483 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.154 local terms energy: -127.668827 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.478 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -377.501776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.501776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501776 (E_RNA) where: Base-Base interactions energy: -257.050 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.113 local terms energy: -120.339403 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -371.210663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210663 (E_RNA) where: Base-Base interactions energy: -256.794 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.251 local terms energy: -114.165420 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -12.729 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -381.273038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.273038 (E_RNA) where: Base-Base interactions energy: -261.160 where: short stacking energy: -117.083 Base-Backbone interact. energy: -0.576 local terms energy: -119.536364 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -300.729135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.729135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.729135 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.090 local terms energy: -103.616055 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -333.059700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.059700 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.035 local terms energy: -102.113939 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -128.219081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.219081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.219081 (E_RNA) where: Base-Base interactions energy: -50.318 where: short stacking energy: -49.148 Base-Backbone interact. energy: 0.411 local terms energy: -78.312566 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -131.612502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.612502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.612502 (E_RNA) where: Base-Base interactions energy: -57.239 where: short stacking energy: -48.721 Base-Backbone interact. energy: -0.785 local terms energy: -73.588139 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -9.082 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -122.468445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.468445 (E_RNA) where: Base-Base interactions energy: -56.692 where: short stacking energy: -28.247 Base-Backbone interact. energy: -0.237 local terms energy: -65.540151 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: 5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -398.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.608342 (E_RNA) where: Base-Base interactions energy: -269.852 where: short stacking energy: -123.719 Base-Backbone interact. energy: -0.097 local terms energy: -128.659404 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -386.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.669379 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.026 local terms energy: -122.826783 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -370.596533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.596533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.596533 (E_RNA) where: Base-Base interactions energy: -251.344 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.007 local terms energy: -119.246125 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -366.550061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550061 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -116.674 Base-Backbone interact. energy: -0.679 local terms energy: -114.603122 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -33.022 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -368.961789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.961789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.961789 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.162 local terms energy: -113.347282 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -17.441 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -292.993294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.993294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.993294 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.328 local terms energy: -94.307510 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -315.092815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.092815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.092815 (E_RNA) where: Base-Base interactions energy: -220.978 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.046 local terms energy: -94.068644 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -117.016455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.016455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.016455 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.238 local terms energy: -76.221161 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -121.981461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.981461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.981461 (E_RNA) where: Base-Base interactions energy: -43.964 where: short stacking energy: -43.814 Base-Backbone interact. energy: 0.170 local terms energy: -78.187273 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -110.613563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.613563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.613563 (E_RNA) where: Base-Base interactions energy: -37.620 where: short stacking energy: -28.932 Base-Backbone interact. energy: -1.176 local terms energy: -71.817445 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -7.823 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -389.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.967527 (E_RNA) where: Base-Base interactions energy: -262.519 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.853 local terms energy: -126.595027 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -383.754132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.754132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.754132 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.591 local terms energy: -124.889737 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -371.671406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671406 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.049 local terms energy: -119.096541 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -365.992618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.992618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.992618 (E_RNA) where: Base-Base interactions energy: -253.353 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.275 local terms energy: -112.364766 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -14.446 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -350.745990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.745990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.745990 (E_RNA) where: Base-Base interactions energy: -241.150 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.104 local terms energy: -109.491765 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -332.286777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.286777 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.207 local terms energy: -93.756497 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -271.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.531353 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.978 local terms energy: -93.038153 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -19.063 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -135.285822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.285822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.285822 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -52.999 Base-Backbone interact. energy: 0.915 local terms energy: -77.968130 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -116.377651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.377651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.377651 (E_RNA) where: Base-Base interactions energy: -41.881 where: short stacking energy: -34.631 Base-Backbone interact. energy: -1.001 local terms energy: -73.495600 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -115.751439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.751439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.751439 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -36.906 Base-Backbone interact. energy: -0.719 local terms energy: -62.872802 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -11.304 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -401.174276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.174276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.174276 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.214 local terms energy: -137.685182 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -374.029167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.029167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.029167 (E_RNA) where: Base-Base interactions energy: -256.143 where: short stacking energy: -107.814 Base-Backbone interact. energy: -0.001 local terms energy: -117.885269 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -377.932086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.932086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.932086 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.110 local terms energy: -118.960431 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -377.028162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028162 (E_RNA) where: Base-Base interactions energy: -255.243 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.013 local terms energy: -121.772247 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -364.643562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.643562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.643562 (E_RNA) where: Base-Base interactions energy: -242.510 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.129 local terms energy: -122.004367 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -17.245 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -324.497411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.497411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.497411 (E_RNA) where: Base-Base interactions energy: -215.935 where: short stacking energy: -87.045 Base-Backbone interact. energy: 0.150 local terms energy: -108.711999 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -244.272882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.272882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.272882 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -63.799 Base-Backbone interact. energy: -1.180 local terms energy: -87.961831 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -110.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.734282 (E_RNA) where: Base-Base interactions energy: -39.091 where: short stacking energy: -34.228 Base-Backbone interact. energy: -0.207 local terms energy: -71.436273 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: 0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -109.910671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.910671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.910671 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -25.909 Base-Backbone interact. energy: 0.834 local terms energy: -77.705464 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -109.269044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.269044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.269044 (E_RNA) where: Base-Base interactions energy: -37.523 where: short stacking energy: -33.510 Base-Backbone interact. energy: 1.684 local terms energy: -73.429927 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -395.208827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208827 (E_RNA) where: Base-Base interactions energy: -271.464 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.008 local terms energy: -123.736827 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -34.195 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -381.139616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.139616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.139616 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.766 local terms energy: -123.489865 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -372.880041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.880041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.880041 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -110.106 Base-Backbone interact. energy: -0.025 local terms energy: -123.694382 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -368.432446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.432446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.432446 (E_RNA) where: Base-Base interactions energy: -243.533 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.108 local terms energy: -124.791679 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -370.343302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343302 (E_RNA) where: Base-Base interactions energy: -256.728 where: short stacking energy: -109.018 Base-Backbone interact. energy: 0.411 local terms energy: -114.026261 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -304.937514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.937514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.937514 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.074 local terms energy: -105.223283 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -264.206133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.206133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.206133 (E_RNA) where: Base-Base interactions energy: -172.665 where: short stacking energy: -79.412 Base-Backbone interact. energy: -1.219 local terms energy: -90.321651 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -132.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.027075 (E_RNA) where: Base-Base interactions energy: -53.881 where: short stacking energy: -44.743 Base-Backbone interact. energy: -0.016 local terms energy: -78.129918 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -125.626346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.626346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.626346 (E_RNA) where: Base-Base interactions energy: -51.742 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.351 local terms energy: -73.533017 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -107.488524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.488524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.488524 (E_RNA) where: Base-Base interactions energy: -46.093 where: short stacking energy: -35.694 Base-Backbone interact. energy: 1.656 local terms energy: -63.051963 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -386.605306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.605306 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.083 local terms energy: -125.039210 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -383.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.343449 (E_RNA) where: Base-Base interactions energy: -264.361 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.002 local terms energy: -118.980671 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -379.681018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.681018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.681018 (E_RNA) where: Base-Base interactions energy: -253.443 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.501 local terms energy: -125.737617 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.192 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -366.759137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.759137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.759137 (E_RNA) where: Base-Base interactions energy: -245.472 where: short stacking energy: -113.908 Base-Backbone interact. energy: -0.660 local terms energy: -120.627099 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -363.905641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905641 (E_RNA) where: Base-Base interactions energy: -246.297 where: short stacking energy: -106.158 Base-Backbone interact. energy: -0.211 local terms energy: -117.397313 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -321.925472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.925472 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.014 local terms energy: -102.409334 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -268.732739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.732739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.732739 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -70.722 Base-Backbone interact. energy: 2.584 local terms energy: -99.330967 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -144.067982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.067982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.067982 (E_RNA) where: Base-Base interactions energy: -71.556 where: short stacking energy: -37.638 Base-Backbone interact. energy: 0.876 local terms energy: -73.387463 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -5.453 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -116.051775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051775 (E_RNA) where: Base-Base interactions energy: -51.099 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.995 local terms energy: -63.957988 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.434 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -100.879908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.879908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879908 (E_RNA) where: Base-Base interactions energy: -39.843 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.161 local terms energy: -60.875914 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -395.297442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.297442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.297442 (E_RNA) where: Base-Base interactions energy: -267.027 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.634 local terms energy: -127.636532 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -38.277 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -383.749600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.749600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.749600 (E_RNA) where: Base-Base interactions energy: -259.103 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.028 local terms energy: -124.619195 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.113 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -381.320783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.320783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.320783 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -111.146 Base-Backbone interact. energy: 0.309 local terms energy: -128.459203 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -372.444918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.444918 (E_RNA) where: Base-Base interactions energy: -252.217 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.799 local terms energy: -119.429375 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -33.844 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -349.715138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.715138 (E_RNA) where: Base-Base interactions energy: -241.201 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.012 local terms energy: -108.503098 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -29.393 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -310.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.472550 (E_RNA) where: Base-Base interactions energy: -214.096 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.122 local terms energy: -96.254477 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -277.157370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.157370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.157370 (E_RNA) where: Base-Base interactions energy: -184.150 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.679 local terms energy: -92.328460 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -138.675267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.675267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.675267 (E_RNA) where: Base-Base interactions energy: -73.813 where: short stacking energy: -29.650 Base-Backbone interact. energy: 1.598 local terms energy: -66.459702 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: 2.775 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -115.654385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.654385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.654385 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -28.155 Base-Backbone interact. energy: -0.772 local terms energy: -66.917072 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: 0.269 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -111.826962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.826962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.826962 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.231 local terms energy: -56.404682 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: 1.288 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -385.508771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508771 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.003 local terms energy: -124.926169 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -40.221 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -387.340065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.340065 (E_RNA) where: Base-Base interactions energy: -264.858 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.001 local terms energy: -122.481678 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -375.314705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.314705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.314705 (E_RNA) where: Base-Base interactions energy: -251.972 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.450 local terms energy: -122.893119 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.414 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -370.886628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.886628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.886628 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.002 local terms energy: -116.379084 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -19.006 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -358.544893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.544893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.544893 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -110.558 Base-Backbone interact. energy: 0.623 local terms energy: -121.213061 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -32.821 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -293.005469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.005469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.005469 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.036 local terms energy: -97.291959 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -19.747 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -296.054811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.054811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.054811 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.141 local terms energy: -101.565349 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -125.031521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.031521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.031521 (E_RNA) where: Base-Base interactions energy: -43.512 where: short stacking energy: -38.246 Base-Backbone interact. energy: -0.342 local terms energy: -81.176691 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -128.893081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.893081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.893081 (E_RNA) where: Base-Base interactions energy: -51.863 where: short stacking energy: -29.863 Base-Backbone interact. energy: 0.125 local terms energy: -77.154871 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -116.995082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.995082 (E_RNA) where: Base-Base interactions energy: -48.034 where: short stacking energy: -37.785 Base-Backbone interact. energy: -0.268 local terms energy: -68.692274 where: bonds (distance) C4'-P energy: -11.278 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -7.515 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -393.419170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419170 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.681 local terms energy: -125.654754 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -384.735973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.735973 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.358 local terms energy: -125.264960 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -380.502966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.502966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.502966 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.008 local terms energy: -123.881845 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -363.315122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.315122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.315122 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.393 local terms energy: -110.702495 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -367.726269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.726269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726269 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.139 local terms energy: -111.650222 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -288.429452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.429452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.429452 (E_RNA) where: Base-Base interactions energy: -185.972 where: short stacking energy: -74.643 Base-Backbone interact. energy: -0.779 local terms energy: -101.677561 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -306.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.439343 (E_RNA) where: Base-Base interactions energy: -206.745 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.098 local terms energy: -99.596073 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -22.700 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -134.899908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.899908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.899908 (E_RNA) where: Base-Base interactions energy: -63.108 where: short stacking energy: -35.417 Base-Backbone interact. energy: 0.011 local terms energy: -71.803185 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -108.885641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.885641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.885641 (E_RNA) where: Base-Base interactions energy: -35.590 where: short stacking energy: -26.227 Base-Backbone interact. energy: 1.127 local terms energy: -74.422891 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -102.474634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.474634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474634 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.218 local terms energy: -74.798689 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -397.701219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.701219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.701219 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.081 local terms energy: -126.380629 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -383.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391737 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.002 local terms energy: -122.161509 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -376.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.807691 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.017 local terms energy: -111.523933 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -376.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.120496 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.014 local terms energy: -123.899187 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -296.096928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.096928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.096928 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.271 local terms energy: -99.651570 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -359.359136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.359136 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.137 local terms energy: -107.357218 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -310.406600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.406600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.406600 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -84.247 Base-Backbone interact. energy: -0.025 local terms energy: -102.490177 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -117.265653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.265653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.265653 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -31.614 Base-Backbone interact. energy: 1.080 local terms energy: -72.218627 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -9.521 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -115.474139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.474139 (E_RNA) where: Base-Base interactions energy: -50.544 where: short stacking energy: -44.106 Base-Backbone interact. energy: 1.147 local terms energy: -66.076369 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -105.899205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.899205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.899205 (E_RNA) where: Base-Base interactions energy: -38.381 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.389 local terms energy: -67.129456 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -390.958995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.958995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.958995 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.078 local terms energy: -127.766588 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -381.945295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.945295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.945295 (E_RNA) where: Base-Base interactions energy: -260.665 where: short stacking energy: -114.826 Base-Backbone interact. energy: -0.462 local terms energy: -120.818484 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -34.081 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -386.868346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868346 (E_RNA) where: Base-Base interactions energy: -263.159 where: short stacking energy: -114.814 Base-Backbone interact. energy: -1.180 local terms energy: -122.528534 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -372.021876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.021876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021876 (E_RNA) where: Base-Base interactions energy: -254.469 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.003 local terms energy: -117.549316 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -20.261 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -312.809738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.809738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.809738 (E_RNA) where: Base-Base interactions energy: -202.712 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.331 local terms energy: -109.766537 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -12.759 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -352.607420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.607420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.607420 (E_RNA) where: Base-Base interactions energy: -242.955 where: short stacking energy: -106.800 Base-Backbone interact. energy: -0.292 local terms energy: -109.360699 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -281.656749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.656749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.656749 (E_RNA) where: Base-Base interactions energy: -182.350 where: short stacking energy: -79.584 Base-Backbone interact. energy: -0.773 local terms energy: -98.534101 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -23.562 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: 329 Temperature: 1.250000 Total energy: -117.459773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.459773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.459773 (E_RNA) where: Base-Base interactions energy: -51.171 where: short stacking energy: -31.148 Base-Backbone interact. energy: 0.992 local terms energy: -67.280417 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: 2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -116.905524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.905524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.905524 (E_RNA) where: Base-Base interactions energy: -48.274 where: short stacking energy: -28.700 Base-Backbone interact. energy: -1.166 local terms energy: -67.465205 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: 7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -103.213659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.213659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.213659 (E_RNA) where: Base-Base interactions energy: -37.790 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.257 local terms energy: -65.166520 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: 4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -380.127401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.127401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.127401 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.437 local terms energy: -119.022830 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -390.250449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.250449 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -113.952 Base-Backbone interact. energy: -0.218 local terms energy: -128.844011 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -17.826 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -382.320664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.320664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.320664 (E_RNA) where: Base-Base interactions energy: -259.195 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.003 local terms energy: -123.122294 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.005 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -372.959644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959644 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -109.728 Base-Backbone interact. energy: -0.400 local terms energy: -120.217127 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -375.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.557939 (E_RNA) where: Base-Base interactions energy: -259.814 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.224 local terms energy: -115.519421 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -308.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.299958 (E_RNA) where: Base-Base interactions energy: -213.840 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.196 local terms energy: -94.263617 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -281.393652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393652 (E_RNA) where: Base-Base interactions energy: -186.248 where: short stacking energy: -81.489 Base-Backbone interact. energy: -0.567 local terms energy: -94.578819 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -119.539097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.539097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.539097 (E_RNA) where: Base-Base interactions energy: -36.841 where: short stacking energy: -36.841 Base-Backbone interact. energy: 0.650 local terms energy: -83.348653 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -118.544444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.544444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.544444 (E_RNA) where: Base-Base interactions energy: -43.627 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.012 local terms energy: -74.905206 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -105.766761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.766761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766761 (E_RNA) where: Base-Base interactions energy: -31.500 where: short stacking energy: -19.678 Base-Backbone interact. energy: -1.145 local terms energy: -73.121329 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -384.092607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.092607 (E_RNA) where: Base-Base interactions energy: -259.402 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.025 local terms energy: -124.665990 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -380.138083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.138083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138083 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.594 local terms energy: -116.856529 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -376.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.721142 (E_RNA) where: Base-Base interactions energy: -249.051 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.250 local terms energy: -127.419939 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -368.908281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908281 (E_RNA) where: Base-Base interactions energy: -252.414 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.067 local terms energy: -116.426782 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -365.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.495567 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -111.171 Base-Backbone interact. energy: -0.346 local terms energy: -116.187970 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.114 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: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -301.749074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.749074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.749074 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.031 local terms energy: -95.011471 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -231.971508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.971508 (E_RNA) where: Base-Base interactions energy: -157.832 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.470 local terms energy: -73.669750 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -177.665105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.665105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.665105 (E_RNA) where: Base-Base interactions energy: -101.565 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.442 local terms energy: -75.658351 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -115.631298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631298 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -29.404 Base-Backbone interact. energy: -0.442 local terms energy: -69.656275 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -15.715 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -110.106081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.106081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.106081 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.249 local terms energy: -71.692500 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.294 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -392.971138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.971138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971138 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.642 local terms energy: -130.320005 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -15.479 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -373.593607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.593607 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -110.792 Base-Backbone interact. energy: 0.899 local terms energy: -113.729472 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -388.892040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892040 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.004 local terms energy: -126.796993 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -367.149895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.149895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.149895 (E_RNA) where: Base-Base interactions energy: -244.443 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.132 local terms energy: -122.574705 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -32.194 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -352.452156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.452156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452156 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -99.109 Base-Backbone interact. energy: -0.391 local terms energy: -112.164144 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -16.556 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -313.197211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.197211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.197211 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -82.316 Base-Backbone interact. energy: 0.329 local terms energy: -104.685754 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -26.262 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -242.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.106537 (E_RNA) where: Base-Base interactions energy: -152.790 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.328 local terms energy: -88.988249 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -174.529203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.529203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.529203 (E_RNA) where: Base-Base interactions energy: -93.140 where: short stacking energy: -51.676 Base-Backbone interact. energy: -0.419 local terms energy: -80.969915 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -124.682147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.682147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.682147 (E_RNA) where: Base-Base interactions energy: -54.707 where: short stacking energy: -28.390 Base-Backbone interact. energy: 2.120 local terms energy: -72.095810 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -1.908 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -104.130051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.130051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.130051 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -28.855 Base-Backbone interact. energy: -0.815 local terms energy: -68.441767 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -399.423377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.423377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423377 (E_RNA) where: Base-Base interactions energy: -269.465 where: short stacking energy: -122.491 Base-Backbone interact. energy: -1.464 local terms energy: -128.494114 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -378.366929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.366929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366929 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.125 local terms energy: -124.807740 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -371.076841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.076841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.076841 (E_RNA) where: Base-Base interactions energy: -257.820 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.003 local terms energy: -113.254370 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -374.144260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.144260 (E_RNA) where: Base-Base interactions energy: -254.566 where: short stacking energy: -111.322 Base-Backbone interact. energy: -1.292 local terms energy: -118.286079 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -365.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.891932 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.012 local terms energy: -110.107711 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -251.399871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.399871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.399871 (E_RNA) where: Base-Base interactions energy: -151.319 where: short stacking energy: -80.012 Base-Backbone interact. energy: 1.070 local terms energy: -101.150578 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -274.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.042523 (E_RNA) where: Base-Base interactions energy: -182.509 where: short stacking energy: -79.376 Base-Backbone interact. energy: -0.787 local terms energy: -90.746393 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -19.395 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -123.401054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.401054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.401054 (E_RNA) where: Base-Base interactions energy: -58.749 where: short stacking energy: -42.705 Base-Backbone interact. energy: -0.763 local terms energy: -63.889695 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -13.950 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -126.034927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.034927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.034927 (E_RNA) where: Base-Base interactions energy: -53.823 where: short stacking energy: -47.590 Base-Backbone interact. energy: -1.531 local terms energy: -70.680406 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -108.081506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.081506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.081506 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.466 local terms energy: -57.631767 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -7.160 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -400.285693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.285693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.285693 (E_RNA) where: Base-Base interactions energy: -271.451 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.294 local terms energy: -128.540536 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -389.118786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.118786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.118786 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.005 local terms energy: -115.815181 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -374.110742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.110742 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.090 local terms energy: -125.419362 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -371.127181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.127181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.127181 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.612 local terms energy: -114.037959 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -361.099948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.099948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.099948 (E_RNA) where: Base-Base interactions energy: -246.308 where: short stacking energy: -109.377 Base-Backbone interact. energy: -0.190 local terms energy: -114.602465 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -234.598384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.598384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.598384 (E_RNA) where: Base-Base interactions energy: -136.126 where: short stacking energy: -76.826 Base-Backbone interact. energy: -0.166 local terms energy: -98.305772 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -281.587759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.587759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587759 (E_RNA) where: Base-Base interactions energy: -197.292 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.124 local terms energy: -84.170941 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -16.345 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -139.154390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.154390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.154390 (E_RNA) where: Base-Base interactions energy: -52.383 where: short stacking energy: -43.709 Base-Backbone interact. energy: -1.807 local terms energy: -84.965303 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -114.356759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.356759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.356759 (E_RNA) where: Base-Base interactions energy: -41.764 where: short stacking energy: -40.797 Base-Backbone interact. energy: -0.249 local terms energy: -72.343408 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -125.480220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.480220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.480220 (E_RNA) where: Base-Base interactions energy: -44.001 where: short stacking energy: -43.848 Base-Backbone interact. energy: -0.028 local terms energy: -81.451547 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -8.860 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: 335 Temperature: 0.900000 Total energy: -394.467871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.467871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.467871 (E_RNA) where: Base-Base interactions energy: -267.696 where: short stacking energy: -125.451 Base-Backbone interact. energy: -0.833 local terms energy: -125.939041 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.732 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -378.244942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.244942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244942 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.487 local terms energy: -116.445787 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -378.004385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.004385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004385 (E_RNA) where: Base-Base interactions energy: -265.133 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.185 local terms energy: -112.686591 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -363.476850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.476850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.476850 (E_RNA) where: Base-Base interactions energy: -238.685 where: short stacking energy: -105.266 Base-Backbone interact. energy: -0.496 local terms energy: -124.296293 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -353.761712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.761712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.761712 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.081 local terms energy: -113.401866 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -258.995798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.995798 (E_RNA) where: Base-Base interactions energy: -159.073 where: short stacking energy: -59.285 Base-Backbone interact. energy: -1.320 local terms energy: -98.603075 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -227.115552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.115552 (E_RNA) where: Base-Base interactions energy: -136.936 where: short stacking energy: -66.712 Base-Backbone interact. energy: 0.069 local terms energy: -90.249166 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -2.875 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -141.267434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.267434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.267434 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -50.848 Base-Backbone interact. energy: -0.053 local terms energy: -76.970150 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.481 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -126.458826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.458826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.458826 (E_RNA) where: Base-Base interactions energy: -50.872 where: short stacking energy: -41.004 Base-Backbone interact. energy: -0.481 local terms energy: -75.105528 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -111.261077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.261077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.261077 (E_RNA) where: Base-Base interactions energy: -45.008 where: short stacking energy: -32.577 Base-Backbone interact. energy: 1.303 local terms energy: -67.555470 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -387.784199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.784199 (E_RNA) where: Base-Base interactions energy: -273.342 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.163 local terms energy: -114.279901 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -382.770190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770190 (E_RNA) where: Base-Base interactions energy: -263.777 where: short stacking energy: -120.175 Base-Backbone interact. energy: 1.005 local terms energy: -119.997497 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -379.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.161787 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -106.725 Base-Backbone interact. energy: -0.003 local terms energy: -120.729575 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -374.655879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655879 (E_RNA) where: Base-Base interactions energy: -254.140 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.011 local terms energy: -120.505041 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -16.304 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -365.830606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.830606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.830606 (E_RNA) where: Base-Base interactions energy: -256.469 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.390 local terms energy: -108.971257 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -261.330072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.330072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.330072 (E_RNA) where: Base-Base interactions energy: -168.020 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.262 local terms energy: -93.047545 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -14.487 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: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -236.309999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.309999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.309999 (E_RNA) where: Base-Base interactions energy: -158.120 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.635 local terms energy: -77.555676 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -12.662 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -133.318923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.318923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.318923 (E_RNA) where: Base-Base interactions energy: -52.605 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.313 local terms energy: -80.400853 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -7.222 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -117.533070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.533070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.533070 (E_RNA) where: Base-Base interactions energy: -51.650 where: short stacking energy: -50.453 Base-Backbone interact. energy: -0.217 local terms energy: -65.666380 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -103.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.927093 (E_RNA) where: Base-Base interactions energy: -52.834 where: short stacking energy: -43.399 Base-Backbone interact. energy: 0.257 local terms energy: -51.350269 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -394.171299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.171299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.171299 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -115.765 Base-Backbone interact. energy: -0.051 local terms energy: -122.577724 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -32.258 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -385.678821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.678821 (E_RNA) where: Base-Base interactions energy: -259.527 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.408 local terms energy: -125.743418 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.190 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -381.774690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.774690 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.331 local terms energy: -124.396112 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -375.464611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.464611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.464611 (E_RNA) where: Base-Base interactions energy: -254.040 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.707 local terms energy: -120.717978 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.795 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: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -358.271533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.271533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.271533 (E_RNA) where: Base-Base interactions energy: -243.161 where: short stacking energy: -106.752 Base-Backbone interact. energy: 0.115 local terms energy: -115.225869 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -243.065589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.065589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.065589 (E_RNA) where: Base-Base interactions energy: -152.102 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.370 local terms energy: -90.593542 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -266.617639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.617639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.617639 (E_RNA) where: Base-Base interactions energy: -170.515 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.988 local terms energy: -95.114786 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -124.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.691456 (E_RNA) where: Base-Base interactions energy: -52.863 where: short stacking energy: -30.661 Base-Backbone interact. energy: 0.174 local terms energy: -72.002024 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -1.618 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -117.813537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.813537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.813537 (E_RNA) where: Base-Base interactions energy: -56.743 where: short stacking energy: -38.564 Base-Backbone interact. energy: 1.498 local terms energy: -62.568219 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -101.928646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.928646 (E_RNA) where: Base-Base interactions energy: -30.780 where: short stacking energy: -25.126 Base-Backbone interact. energy: -1.511 local terms energy: -69.637138 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 5.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -400.897973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.897973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.897973 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -119.288 Base-Backbone interact. energy: -2.627 local terms energy: -131.237747 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.977 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -378.739909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.739909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739909 (E_RNA) where: Base-Base interactions energy: -262.990 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.618 local terms energy: -115.131950 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -367.555345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.555345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.555345 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.789 local terms energy: -120.146504 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -373.053537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.053537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.053537 (E_RNA) where: Base-Base interactions energy: -254.158 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.001 local terms energy: -118.894487 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -33.729 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -352.283709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.283709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.283709 (E_RNA) where: Base-Base interactions energy: -241.767 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.193 local terms energy: -110.324227 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -238.165666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.165666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.165666 (E_RNA) where: Base-Base interactions energy: -147.134 where: short stacking energy: -67.988 Base-Backbone interact. energy: -1.113 local terms energy: -89.918617 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -17.956 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -294.829279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.829279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.829279 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -75.937 Base-Backbone interact. energy: -1.288 local terms energy: -92.104590 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -120.031661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.031661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.031661 (E_RNA) where: Base-Base interactions energy: -58.906 where: short stacking energy: -31.724 Base-Backbone interact. energy: 0.378 local terms energy: -61.503954 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: 0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -109.840823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.840823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.840823 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -17.824 Base-Backbone interact. energy: -0.917 local terms energy: -57.940170 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: 1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -115.314006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.314006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.314006 (E_RNA) where: Base-Base interactions energy: -40.628 where: short stacking energy: -25.193 Base-Backbone interact. energy: -0.397 local terms energy: -74.289016 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -396.563692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.563692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.563692 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.821 local terms energy: -128.153789 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -384.906407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.906407 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -114.221 Base-Backbone interact. energy: -1.600 local terms energy: -126.313429 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -37.442 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -373.434230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.434230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434230 (E_RNA) where: Base-Base interactions energy: -245.976 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.028 local terms energy: -127.430775 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -362.553908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.553908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.553908 (E_RNA) where: Base-Base interactions energy: -248.238 where: short stacking energy: -105.924 Base-Backbone interact. energy: 1.283 local terms energy: -115.598814 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -325.113443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.113443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.113443 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.511 local terms energy: -103.021861 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -307.524899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.524899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.524899 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.212 local terms energy: -100.248055 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -222.286591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.286591 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -53.534 Base-Backbone interact. energy: -1.401 local terms energy: -82.158349 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -15.232 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -120.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.086389 (E_RNA) where: Base-Base interactions energy: -41.679 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.141 local terms energy: -78.266487 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -120.558889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.558889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.558889 (E_RNA) where: Base-Base interactions energy: -48.304 where: short stacking energy: -35.068 Base-Backbone interact. energy: 0.023 local terms energy: -72.277329 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -105.743157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.743157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743157 (E_RNA) where: Base-Base interactions energy: -32.121 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.213 local terms energy: -73.408805 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: 3.651 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -398.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.178825 (E_RNA) where: Base-Base interactions energy: -265.539 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.614 local terms energy: -132.025222 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.770 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: 340 Temperature: 0.950000 Total energy: -373.098410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.098410 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.121 local terms energy: -106.678691 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -372.672877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.672877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.672877 (E_RNA) where: Base-Base interactions energy: -251.237 where: short stacking energy: -111.334 Base-Backbone interact. energy: -0.401 local terms energy: -121.034420 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.059 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -369.223062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.223062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.223062 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -114.379 Base-Backbone interact. energy: 0.137 local terms energy: -113.551586 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -344.399026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.399026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.399026 (E_RNA) where: Base-Base interactions energy: -232.502 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.819 local terms energy: -111.077410 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -298.851652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.851652 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -72.131 Base-Backbone interact. energy: -1.427 local terms energy: -108.101471 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -25.480 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -242.223067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.223067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.223067 (E_RNA) where: Base-Base interactions energy: -146.316 where: short stacking energy: -72.416 Base-Backbone interact. energy: -2.180 local terms energy: -93.727536 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -111.989882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.989882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.989882 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.216 local terms energy: -73.273325 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -0.327 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -112.648282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.648282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.648282 (E_RNA) where: Base-Base interactions energy: -41.266 where: short stacking energy: -40.860 Base-Backbone interact. energy: -0.304 local terms energy: -71.077757 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -111.953673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.953673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.953673 (E_RNA) where: Base-Base interactions energy: -37.335 where: short stacking energy: -34.729 Base-Backbone interact. energy: -0.236 local terms energy: -74.382470 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -397.691434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.691434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.691434 (E_RNA) where: Base-Base interactions energy: -271.220 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.685 local terms energy: -125.786330 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -389.141091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.141091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141091 (E_RNA) where: Base-Base interactions energy: -276.869 where: short stacking energy: -118.285 Base-Backbone interact. energy: -0.006 local terms energy: -112.266054 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -378.315673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315673 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.016 local terms energy: -123.035791 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.814 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: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -363.650929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.650929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.650929 (E_RNA) where: Base-Base interactions energy: -249.081 where: short stacking energy: -104.358 Base-Backbone interact. energy: 0.481 local terms energy: -115.050609 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.514 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: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -365.586687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.586687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.586687 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.401 local terms energy: -112.035854 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -295.909136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.909136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.909136 (E_RNA) where: Base-Base interactions energy: -190.941 where: short stacking energy: -78.060 Base-Backbone interact. energy: -1.078 local terms energy: -103.889963 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -243.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.960348 (E_RNA) where: Base-Base interactions energy: -154.422 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.067 local terms energy: -89.471000 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -126.243072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.243072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.243072 (E_RNA) where: Base-Base interactions energy: -54.068 where: short stacking energy: -30.098 Base-Backbone interact. energy: -0.934 local terms energy: -71.241369 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -110.651665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.651665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.651665 (E_RNA) where: Base-Base interactions energy: -32.469 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.313 local terms energy: -77.869466 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.571 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -99.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.750624 (E_RNA) where: Base-Base interactions energy: -27.165 where: short stacking energy: -18.583 Base-Backbone interact. energy: -0.469 local terms energy: -72.116777 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -389.003532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.003532 (E_RNA) where: Base-Base interactions energy: -271.387 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.702 local terms energy: -116.914309 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -389.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.454026 (E_RNA) where: Base-Base interactions energy: -270.639 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.091 local terms energy: -118.724402 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.959 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -374.906296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.906296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.906296 (E_RNA) where: Base-Base interactions energy: -253.866 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.244 local terms energy: -120.796381 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -377.756061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.756061 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -116.290 Base-Backbone interact. energy: -0.298 local terms energy: -118.073992 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -311.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.730887 (E_RNA) where: Base-Base interactions energy: -206.891 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.181 local terms energy: -105.021750 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -25.152 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: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -359.929730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.929730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.929730 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.538 local terms energy: -102.776239 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -34.319 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: 342 Temperature: 1.200000 Total energy: -242.279236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.279236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.279236 (E_RNA) where: Base-Base interactions energy: -150.558 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.325 local terms energy: -91.396722 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -116.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.715144 (E_RNA) where: Base-Base interactions energy: -48.068 where: short stacking energy: -40.955 Base-Backbone interact. energy: -0.025 local terms energy: -68.622233 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -4.283 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -135.047459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.047459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.047459 (E_RNA) where: Base-Base interactions energy: -62.881 where: short stacking energy: -52.991 Base-Backbone interact. energy: -1.061 local terms energy: -71.105377 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -105.904560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.904560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.904560 (E_RNA) where: Base-Base interactions energy: -53.455 where: short stacking energy: -27.889 Base-Backbone interact. energy: -0.232 local terms energy: -52.218097 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: 4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -384.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.526603 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.756 local terms energy: -122.796190 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -378.195938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195938 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -116.580 Base-Backbone interact. energy: -0.001 local terms energy: -120.213878 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -20.736 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -387.186771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.186771 (E_RNA) where: Base-Base interactions energy: -270.240 where: short stacking energy: -119.694 Base-Backbone interact. energy: 0.745 local terms energy: -117.691449 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -365.562054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.562054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562054 (E_RNA) where: Base-Base interactions energy: -250.767 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.082 local terms energy: -114.712994 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -313.975138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.975138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975138 (E_RNA) where: Base-Base interactions energy: -214.591 where: short stacking energy: -92.420 Base-Backbone interact. energy: -0.123 local terms energy: -99.261660 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -345.697598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.697598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.697598 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.554 local terms energy: -111.675243 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -232.117176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.117176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.117176 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.312 local terms energy: -93.856684 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -17.360 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -112.529809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.529809 (E_RNA) where: Base-Base interactions energy: -31.464 where: short stacking energy: -21.561 Base-Backbone interact. energy: -1.024 local terms energy: -80.041545 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -108.146593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146593 (E_RNA) where: Base-Base interactions energy: -33.038 where: short stacking energy: -29.832 Base-Backbone interact. energy: -0.843 local terms energy: -74.265933 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -111.070478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.070478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.070478 (E_RNA) where: Base-Base interactions energy: -42.952 where: short stacking energy: -36.997 Base-Backbone interact. energy: 0.264 local terms energy: -68.382582 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -383.383515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383515 (E_RNA) where: Base-Base interactions energy: -260.808 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.046 local terms energy: -122.529642 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -382.932598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.932598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932598 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.241 local terms energy: -127.371854 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -379.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.331178 (E_RNA) where: Base-Base interactions energy: -257.004 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.042 local terms energy: -122.285580 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.934 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -366.937422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.937422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.937422 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.993 local terms energy: -127.100838 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -359.098682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.098682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.098682 (E_RNA) where: Base-Base interactions energy: -241.632 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.060 local terms energy: -117.407235 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -16.810 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -281.957223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.957223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.957223 (E_RNA) where: Base-Base interactions energy: -184.591 where: short stacking energy: -80.239 Base-Backbone interact. energy: -1.594 local terms energy: -95.772070 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -26.583 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: 344 Temperature: 1.200000 Total energy: -227.487800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.487800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.487800 (E_RNA) where: Base-Base interactions energy: -137.773 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.111 local terms energy: -89.602819 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -119.151841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.151841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.151841 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -38.635 Base-Backbone interact. energy: -0.296 local terms energy: -77.738741 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -121.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.792316 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.367 local terms energy: -60.483456 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -125.643997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.643997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.643997 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -33.793 Base-Backbone interact. energy: -0.115 local terms energy: -77.994454 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -397.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.350602 (E_RNA) where: Base-Base interactions energy: -272.498 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.003 local terms energy: -124.848675 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -390.862898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.862898 (E_RNA) where: Base-Base interactions energy: -270.143 where: short stacking energy: -119.442 Base-Backbone interact. energy: -1.271 local terms energy: -119.449524 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -18.660 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -380.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.857579 (E_RNA) where: Base-Base interactions energy: -253.270 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.149 local terms energy: -127.438739 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -366.932463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.932463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.932463 (E_RNA) where: Base-Base interactions energy: -246.372 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.059 local terms energy: -120.501452 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.162 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -375.542263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.542263 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.014 local terms energy: -119.453755 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -17.194 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -287.782071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.782071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.782071 (E_RNA) where: Base-Base interactions energy: -192.880 where: short stacking energy: -84.149 Base-Backbone interact. energy: -0.136 local terms energy: -94.765512 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -217.134604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.134604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.134604 (E_RNA) where: Base-Base interactions energy: -131.155 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.128 local terms energy: -85.851577 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -133.635225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.635225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.635225 (E_RNA) where: Base-Base interactions energy: -49.613 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.769 local terms energy: -83.253059 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -117.017767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.017767 (E_RNA) where: Base-Base interactions energy: -49.860 where: short stacking energy: -29.932 Base-Backbone interact. energy: -3.033 local terms energy: -64.124221 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -10.558 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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -121.039024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.039024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.039024 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.251 local terms energy: -67.349031 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -11.155 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -388.811176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.811176 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.008 local terms energy: -119.614455 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -385.218598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.218598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.218598 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.025 local terms energy: -126.020653 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -36.993 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -379.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.325731 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.157 local terms energy: -121.169502 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -371.782777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.782777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.782777 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.723 local terms energy: -119.430408 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -16.775 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -360.228060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.228060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.228060 (E_RNA) where: Base-Base interactions energy: -245.368 where: short stacking energy: -110.645 Base-Backbone interact. energy: 3.022 local terms energy: -117.882161 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -291.521721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.521721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.521721 (E_RNA) where: Base-Base interactions energy: -205.278 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.165 local terms energy: -86.078433 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -205.755455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.755455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.755455 (E_RNA) where: Base-Base interactions energy: -126.919 where: short stacking energy: -58.638 Base-Backbone interact. energy: -0.140 local terms energy: -78.696008 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -129.684571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.684571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.684571 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -43.257 Base-Backbone interact. energy: -0.362 local terms energy: -76.219004 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -113.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398560 (E_RNA) where: Base-Base interactions energy: -53.093 where: short stacking energy: -49.756 Base-Backbone interact. energy: 1.747 local terms energy: -62.053336 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -122.865386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.865386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.865386 (E_RNA) where: Base-Base interactions energy: -48.789 where: short stacking energy: -34.450 Base-Backbone interact. energy: -1.052 local terms energy: -73.023988 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -392.472589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.472589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.472589 (E_RNA) where: Base-Base interactions energy: -272.939 where: short stacking energy: -120.387 Base-Backbone interact. energy: 1.115 local terms energy: -120.648011 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -378.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623592 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -113.080 Base-Backbone interact. energy: 1.063 local terms energy: -118.961503 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -378.489614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489614 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -122.952 Base-Backbone interact. energy: 0.208 local terms energy: -117.134297 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -377.824423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.824423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.824423 (E_RNA) where: Base-Base interactions energy: -254.862 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.126 local terms energy: -122.835752 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -355.588966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.588966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588966 (E_RNA) where: Base-Base interactions energy: -244.538 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.159 local terms energy: -110.891622 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -296.346277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.346277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.346277 (E_RNA) where: Base-Base interactions energy: -198.399 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.138 local terms energy: -97.809185 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -207.096568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.096568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.096568 (E_RNA) where: Base-Base interactions energy: -123.040 where: short stacking energy: -51.463 Base-Backbone interact. energy: 1.031 local terms energy: -85.087163 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -125.027270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.027270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.027270 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -39.443 Base-Backbone interact. energy: -0.206 local terms energy: -77.871737 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -112.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.565441 (E_RNA) where: Base-Base interactions energy: -38.709 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.121 local terms energy: -73.735676 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -4.901 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -101.829508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.829508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.829508 (E_RNA) where: Base-Base interactions energy: -35.342 where: short stacking energy: -33.321 Base-Backbone interact. energy: 0.020 local terms energy: -66.507543 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -385.419777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.419777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.419777 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.661 local terms energy: -118.392256 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -381.765755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.765755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.765755 (E_RNA) where: Base-Base interactions energy: -260.528 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.826 local terms energy: -120.410952 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -381.360442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360442 (E_RNA) where: Base-Base interactions energy: -258.341 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.811 local terms energy: -122.207987 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -371.597643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.597643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597643 (E_RNA) where: Base-Base interactions energy: -257.551 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.156 local terms energy: -113.890843 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -32.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -372.317125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317125 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.058 local terms energy: -119.895690 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -304.379691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.379691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379691 (E_RNA) where: Base-Base interactions energy: -211.399 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.179 local terms energy: -92.800965 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -211.949816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.949816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.949816 (E_RNA) where: Base-Base interactions energy: -132.797 where: short stacking energy: -62.609 Base-Backbone interact. energy: 0.672 local terms energy: -79.825395 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -121.360235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.360235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.360235 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.799 local terms energy: -64.671240 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -108.246695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.246695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.246695 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.872 local terms energy: -62.452793 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: 5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -95.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.941418 (E_RNA) where: Base-Base interactions energy: -34.710 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.544 local terms energy: -60.687978 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -392.594622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.594622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594622 (E_RNA) where: Base-Base interactions energy: -273.565 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.078 local terms energy: -118.951518 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.120 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -387.894392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.894392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.894392 (E_RNA) where: Base-Base interactions energy: -265.120 where: short stacking energy: -114.769 Base-Backbone interact. energy: -0.724 local terms energy: -122.049954 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -379.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836036 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -118.211 Base-Backbone interact. energy: 0.092 local terms energy: -120.791091 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.422 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -368.745875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745875 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.177 local terms energy: -107.157683 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -365.581676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.581676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.581676 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -104.733 Base-Backbone interact. energy: -2.183 local terms energy: -111.727373 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -283.142620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.142620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.142620 (E_RNA) where: Base-Base interactions energy: -189.899 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.317 local terms energy: -92.926456 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -204.835639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.835639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.835639 (E_RNA) where: Base-Base interactions energy: -122.601 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.397 local terms energy: -81.838003 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -113.804503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.804503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.804503 (E_RNA) where: Base-Base interactions energy: -35.297 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.034 local terms energy: -78.474140 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -115.282196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.282196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282196 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.218 local terms energy: -76.921878 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -9.276 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -110.304019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304019 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -41.199 Base-Backbone interact. energy: -1.026 local terms energy: -67.449535 where: bonds (distance) C4'-P energy: -8.453 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -394.309899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.309899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.309899 (E_RNA) where: Base-Base interactions energy: -276.210 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.487 local terms energy: -117.613395 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -386.114885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.114885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.114885 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -111.093 Base-Backbone interact. energy: -0.217 local terms energy: -124.835917 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -14.113 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -381.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.885880 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.018 local terms energy: -122.047094 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -375.415495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.415495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.415495 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.007 local terms energy: -119.248704 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -358.120064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.120064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.120064 (E_RNA) where: Base-Base interactions energy: -243.130 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.020 local terms energy: -114.969902 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -288.786227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.786227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786227 (E_RNA) where: Base-Base interactions energy: -188.583 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.549 local terms energy: -99.654900 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -242.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.189692 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -72.142 Base-Backbone interact. energy: -0.020 local terms energy: -79.933211 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -15.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -125.935011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.935011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.935011 (E_RNA) where: Base-Base interactions energy: -72.752 where: short stacking energy: -45.957 Base-Backbone interact. energy: -1.209 local terms energy: -51.973858 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -126.720463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720463 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.181 local terms energy: -84.516165 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -112.388847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.388847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.388847 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -41.839 Base-Backbone interact. energy: 1.858 local terms energy: -72.408183 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -5.198 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -401.612193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.612193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.612193 (E_RNA) where: Base-Base interactions energy: -279.057 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.011 local terms energy: -122.544458 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.220 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -392.491902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.491902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.491902 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.171 local terms energy: -126.754690 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -384.895829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.895829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.895829 (E_RNA) where: Base-Base interactions energy: -256.760 where: short stacking energy: -110.119 Base-Backbone interact. energy: -3.153 local terms energy: -124.982668 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -365.104487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.104487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.104487 (E_RNA) where: Base-Base interactions energy: -256.161 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.072 local terms energy: -108.871127 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -31.335 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -364.777819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.777819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.777819 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.363 local terms energy: -119.991975 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -292.831767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.831767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.831767 (E_RNA) where: Base-Base interactions energy: -194.523 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.176 local terms energy: -98.132825 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -269.360591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360591 (E_RNA) where: Base-Base interactions energy: -174.102 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.282 local terms energy: -94.976549 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -124.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.282028 (E_RNA) where: Base-Base interactions energy: -48.388 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.241 local terms energy: -75.652843 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -108.982344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.982344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.982344 (E_RNA) where: Base-Base interactions energy: -46.095 where: short stacking energy: -41.673 Base-Backbone interact. energy: -0.802 local terms energy: -62.085148 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -109.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.365204 (E_RNA) where: Base-Base interactions energy: -38.778 where: short stacking energy: -38.778 Base-Backbone interact. energy: 0.233 local terms energy: -70.820063 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -396.903623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.903623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.903623 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.354 local terms energy: -126.120899 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -392.590905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.590905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590905 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -121.107 Base-Backbone interact. energy: -0.166 local terms energy: -122.719483 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -381.458883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.458883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.458883 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -114.178 Base-Backbone interact. energy: 2.022 local terms energy: -124.960673 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -383.602275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.602275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.602275 (E_RNA) where: Base-Base interactions energy: -251.283 where: short stacking energy: -120.324 Base-Backbone interact. energy: -0.059 local terms energy: -132.260698 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -368.790753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.790753 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -109.250 Base-Backbone interact. energy: -1.368 local terms energy: -121.647311 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -296.787252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787252 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.216 local terms energy: -103.502570 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -227.468903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.468903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.468903 (E_RNA) where: Base-Base interactions energy: -138.567 where: short stacking energy: -61.641 Base-Backbone interact. energy: 1.041 local terms energy: -89.943446 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -11.692 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -118.219414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.219414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.219414 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.103 local terms energy: -62.520810 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -103.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.133371 (E_RNA) where: Base-Base interactions energy: -43.565 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.336 local terms energy: -59.232838 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -2.179 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -108.585462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.585462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.585462 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -28.019 Base-Backbone interact. energy: 1.538 local terms energy: -71.432169 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -1.497 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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -392.265174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.265174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.265174 (E_RNA) where: Base-Base interactions energy: -266.342 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.393 local terms energy: -125.529839 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -386.612665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.612665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.612665 (E_RNA) where: Base-Base interactions energy: -264.620 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.398 local terms energy: -121.594709 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -378.961631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.961631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961631 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.741 local terms energy: -122.952219 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -367.566093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.566093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.566093 (E_RNA) where: Base-Base interactions energy: -256.377 where: short stacking energy: -103.042 Base-Backbone interact. energy: 0.094 local terms energy: -111.282635 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -368.815080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.815080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.815080 (E_RNA) where: Base-Base interactions energy: -249.536 where: short stacking energy: -115.938 Base-Backbone interact. energy: -0.014 local terms energy: -119.264303 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -300.842570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.842570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.842570 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.438 local terms energy: -97.115507 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -245.938319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.938319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.938319 (E_RNA) where: Base-Base interactions energy: -159.032 where: short stacking energy: -68.585 Base-Backbone interact. energy: -0.324 local terms energy: -86.582674 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -14.587 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -115.168886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168886 (E_RNA) where: Base-Base interactions energy: -39.533 where: short stacking energy: -32.287 Base-Backbone interact. energy: -0.221 local terms energy: -75.414820 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: 0.140 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -120.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.376719 (E_RNA) where: Base-Base interactions energy: -41.280 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.157 local terms energy: -78.939690 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -110.990042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.990042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.990042 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.572 local terms energy: -64.125995 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -398.136334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.136334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.136334 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -116.785 Base-Backbone interact. energy: -1.344 local terms energy: -129.021036 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -387.255082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.255082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.255082 (E_RNA) where: Base-Base interactions energy: -261.878 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.117 local terms energy: -125.260478 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.791 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -379.210498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210498 (E_RNA) where: Base-Base interactions energy: -255.342 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.341 local terms energy: -123.528126 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -374.849983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.849983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849983 (E_RNA) where: Base-Base interactions energy: -252.981 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.003 local terms energy: -121.865925 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -370.925636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.925636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.925636 (E_RNA) where: Base-Base interactions energy: -251.455 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.090 local terms energy: -119.380830 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -294.709417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709417 (E_RNA) where: Base-Base interactions energy: -187.534 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.615 local terms energy: -106.560591 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -23.439 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -256.265286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.265286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.265286 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -75.474 Base-Backbone interact. energy: -0.095 local terms energy: -102.655065 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -116.252654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.252654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.252654 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -30.344 Base-Backbone interact. energy: 2.162 local terms energy: -75.741244 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -110.642372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.642372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.642372 (E_RNA) where: Base-Base interactions energy: -35.121 where: short stacking energy: -23.091 Base-Backbone interact. energy: -0.396 local terms energy: -75.125093 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -107.168082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.168082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.168082 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.341 local terms energy: -68.681988 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -405.900674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.900674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.900674 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.665 local terms energy: -139.107094 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -39.920 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -386.467981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.467981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467981 (E_RNA) where: Base-Base interactions energy: -259.880 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.245 local terms energy: -126.342916 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.101 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -374.661522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.661522 (E_RNA) where: Base-Base interactions energy: -252.041 where: short stacking energy: -124.193 Base-Backbone interact. energy: -1.772 local terms energy: -120.848781 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -371.929120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.929120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.929120 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.001 local terms energy: -121.254691 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -374.138479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.138479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.138479 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.415 local terms energy: -122.073454 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -33.785 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -287.138772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.138772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.138772 (E_RNA) where: Base-Base interactions energy: -194.599 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.758 local terms energy: -91.781582 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -265.520141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.520141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.520141 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.009 local terms energy: -96.298659 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -133.468767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.468767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.468767 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -34.698 Base-Backbone interact. energy: -2.515 local terms energy: -78.269797 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -2.724 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -109.455157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.455157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.455157 (E_RNA) where: Base-Base interactions energy: -38.155 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.411 local terms energy: -70.888453 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -114.006755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.006755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.006755 (E_RNA) where: Base-Base interactions energy: -39.632 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.122 local terms energy: -74.252326 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -5.857 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -390.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.601180 (E_RNA) where: Base-Base interactions energy: -264.879 where: short stacking energy: -124.714 Base-Backbone interact. energy: 0.426 local terms energy: -126.148234 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -374.201308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201308 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.583 local terms energy: -123.338950 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -379.769172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.769172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.769172 (E_RNA) where: Base-Base interactions energy: -257.327 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.037 local terms energy: -122.405170 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -372.245223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.245223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.245223 (E_RNA) where: Base-Base interactions energy: -251.129 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.007 local terms energy: -121.109576 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -362.775157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.775157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.775157 (E_RNA) where: Base-Base interactions energy: -240.538 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.002 local terms energy: -122.235076 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.212 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -292.672320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.672320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.672320 (E_RNA) where: Base-Base interactions energy: -196.032 where: short stacking energy: -82.947 Base-Backbone interact. energy: 1.008 local terms energy: -97.648539 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -242.353406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.353406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.353406 (E_RNA) where: Base-Base interactions energy: -148.160 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.410 local terms energy: -93.783652 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -120.202561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.202561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.202561 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -35.041 Base-Backbone interact. energy: -0.677 local terms energy: -72.089753 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -0.381 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -123.632998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.632998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.632998 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -26.829 Base-Backbone interact. energy: -0.678 local terms energy: -81.663159 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -113.166208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.166208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.166208 (E_RNA) where: Base-Base interactions energy: -47.275 where: short stacking energy: -37.289 Base-Backbone interact. energy: -0.491 local terms energy: -65.400483 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -392.741111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.741111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741111 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -119.291 Base-Backbone interact. energy: -0.018 local terms energy: -130.515257 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -382.081211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.081211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.081211 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.002 local terms energy: -124.247638 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -368.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.948022 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -116.582 Base-Backbone interact. energy: 0.383 local terms energy: -121.839550 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -371.193474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.193474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.193474 (E_RNA) where: Base-Base interactions energy: -248.257 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.123 local terms energy: -122.813870 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -360.485972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.485972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.485972 (E_RNA) where: Base-Base interactions energy: -248.316 where: short stacking energy: -103.970 Base-Backbone interact. energy: -0.079 local terms energy: -112.090580 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -316.193491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.193491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.193491 (E_RNA) where: Base-Base interactions energy: -202.637 where: short stacking energy: -90.933 Base-Backbone interact. energy: -1.435 local terms energy: -112.122268 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -213.216445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.216445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.216445 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.320 local terms energy: -76.647456 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -134.017825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.017825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.017825 (E_RNA) where: Base-Base interactions energy: -58.721 where: short stacking energy: -41.453 Base-Backbone interact. energy: -0.296 local terms energy: -75.000614 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -123.997096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.997096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.997096 (E_RNA) where: Base-Base interactions energy: -41.091 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.164 local terms energy: -82.741972 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -10.459 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -122.645507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.645507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.645507 (E_RNA) where: Base-Base interactions energy: -53.944 where: short stacking energy: -53.944 Base-Backbone interact. energy: -0.104 local terms energy: -68.597061 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -402.166059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.166059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.166059 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.468 local terms energy: -137.426622 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -384.851329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.851329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851329 (E_RNA) where: Base-Base interactions energy: -270.247 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.033 local terms energy: -114.571640 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -383.977685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.977685 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.009 local terms energy: -120.175610 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -367.194637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.194637 (E_RNA) where: Base-Base interactions energy: -251.062 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.413 local terms energy: -115.719094 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -363.015060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.015060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.015060 (E_RNA) where: Base-Base interactions energy: -249.696 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.499 local terms energy: -112.819816 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -311.909419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.909419 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.363 local terms energy: -101.887495 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -219.811910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.811910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.811910 (E_RNA) where: Base-Base interactions energy: -127.848 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.445 local terms energy: -91.519010 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -12.075 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -114.420469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.420469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.420469 (E_RNA) where: Base-Base interactions energy: -43.297 where: short stacking energy: -38.373 Base-Backbone interact. energy: 0.624 local terms energy: -71.748229 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -118.947701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.947701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947701 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.232 local terms energy: -68.157454 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -13.772 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -97.956462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.956462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.956462 (E_RNA) where: Base-Base interactions energy: -23.525 where: short stacking energy: -20.499 Base-Backbone interact. energy: -0.324 local terms energy: -74.107740 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 1.512 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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -389.644494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.644494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.644494 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.002 local terms energy: -133.726317 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.272 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -384.292861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.292861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.292861 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -117.537 Base-Backbone interact. energy: 0.907 local terms energy: -127.591362 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.937 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: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -375.144820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144820 (E_RNA) where: Base-Base interactions energy: -255.800 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.535 local terms energy: -118.809417 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -30.619 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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -369.213679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.213679 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -123.682 Base-Backbone interact. energy: -0.001 local terms energy: -107.747877 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -365.717495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.717495 (E_RNA) where: Base-Base interactions energy: -246.673 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.246 local terms energy: -118.798840 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -283.360195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.360195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.360195 (E_RNA) where: Base-Base interactions energy: -183.758 where: short stacking energy: -81.938 Base-Backbone interact. energy: -0.358 local terms energy: -99.244014 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -237.969325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.969325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.969325 (E_RNA) where: Base-Base interactions energy: -141.502 where: short stacking energy: -63.516 Base-Backbone interact. energy: 1.034 local terms energy: -97.501322 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -122.933803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.933803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.933803 (E_RNA) where: Base-Base interactions energy: -42.252 where: short stacking energy: -39.987 Base-Backbone interact. energy: -0.269 local terms energy: -80.413024 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -121.780403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.780403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.780403 (E_RNA) where: Base-Base interactions energy: -39.741 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.184 local terms energy: -81.855539 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -107.336637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.336637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.336637 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -27.094 Base-Backbone interact. energy: 0.609 local terms energy: -66.482621 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: 1.108 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: 360 Temperature: 0.900000 Total energy: -396.284753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.284753 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.912 local terms energy: -129.958484 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -397.164182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.164182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.164182 (E_RNA) where: Base-Base interactions energy: -272.677 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.533 local terms energy: -123.954528 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -38.550 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -380.736363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.736363 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.001 local terms energy: -120.649114 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -366.357624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.357624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.357624 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.035 local terms energy: -121.876287 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -367.906880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.906880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.906880 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.079 local terms energy: -112.468067 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -296.107757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.107757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.107757 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -84.412 Base-Backbone interact. energy: 0.811 local terms energy: -99.343918 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -258.680593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.680593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.680593 (E_RNA) where: Base-Base interactions energy: -164.916 where: short stacking energy: -66.306 Base-Backbone interact. energy: -1.023 local terms energy: -92.741344 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -119.755404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.755404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.755404 (E_RNA) where: Base-Base interactions energy: -44.310 where: short stacking energy: -27.367 Base-Backbone interact. energy: -0.251 local terms energy: -75.193598 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -118.592680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.592680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.592680 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -32.799 Base-Backbone interact. energy: -1.315 local terms energy: -75.378373 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -103.789137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.789137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.789137 (E_RNA) where: Base-Base interactions energy: -36.075 where: short stacking energy: -26.011 Base-Backbone interact. energy: 1.383 local terms energy: -69.096903 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -6.290 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -397.816809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.816809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.816809 (E_RNA) where: Base-Base interactions energy: -268.008 where: short stacking energy: -125.185 Base-Backbone interact. energy: -1.055 local terms energy: -128.754200 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -396.820217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.820217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.820217 (E_RNA) where: Base-Base interactions energy: -269.854 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.040 local terms energy: -126.926317 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -380.910129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.910129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.910129 (E_RNA) where: Base-Base interactions energy: -256.882 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.604 local terms energy: -123.424340 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -365.578084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.578084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.578084 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.292 local terms energy: -114.532084 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -362.767853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.767853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767853 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.154 local terms energy: -115.389079 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -299.249006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.249006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.249006 (E_RNA) where: Base-Base interactions energy: -206.588 where: short stacking energy: -92.385 Base-Backbone interact. energy: -0.070 local terms energy: -92.591153 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -25.500 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -250.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.145425 (E_RNA) where: Base-Base interactions energy: -170.980 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.101 local terms energy: -79.064782 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -23.201 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -133.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.319301 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -50.664 Base-Backbone interact. energy: -1.531 local terms energy: -50.746089 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -112.793495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.793495 (E_RNA) where: Base-Base interactions energy: -57.238 where: short stacking energy: -33.082 Base-Backbone interact. energy: 0.179 local terms energy: -55.735015 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -120.022576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.022576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.022576 (E_RNA) where: Base-Base interactions energy: -43.468 where: short stacking energy: -43.468 Base-Backbone interact. energy: -0.274 local terms energy: -76.280837 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -8.384 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -394.954583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.954583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.954583 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.242 local terms energy: -126.002790 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.903 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -387.722356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722356 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.588 local terms energy: -122.723291 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -383.928355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.928355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.928355 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.395 local terms energy: -128.350174 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -372.971674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971674 (E_RNA) where: Base-Base interactions energy: -261.084 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.091 local terms energy: -111.797034 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -363.566450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.566450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.566450 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.030 local terms energy: -116.049223 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -299.297529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.297529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.297529 (E_RNA) where: Base-Base interactions energy: -192.635 where: short stacking energy: -90.414 Base-Backbone interact. energy: -1.822 local terms energy: -104.841033 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.019 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -239.063870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.063870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.063870 (E_RNA) where: Base-Base interactions energy: -142.864 where: short stacking energy: -67.688 Base-Backbone interact. energy: -0.780 local terms energy: -95.419143 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -15.280 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -127.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.640937 (E_RNA) where: Base-Base interactions energy: -52.460 where: short stacking energy: -49.157 Base-Backbone interact. energy: -0.190 local terms energy: -74.990359 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -109.797851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.797851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.797851 (E_RNA) where: Base-Base interactions energy: -35.256 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.358 local terms energy: -74.183713 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: 1.016 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: 362 Temperature: 1.350000 Total energy: -104.752144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.752144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.752144 (E_RNA) where: Base-Base interactions energy: -36.933 where: short stacking energy: -29.565 Base-Backbone interact. energy: -0.507 local terms energy: -67.311978 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: 6.275 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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -389.021305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.021305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.021305 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -119.249 Base-Backbone interact. energy: -1.756 local terms energy: -122.025036 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -388.029485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.029485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029485 (E_RNA) where: Base-Base interactions energy: -264.436 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.108 local terms energy: -123.485264 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -386.175907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.175907 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -125.516 Base-Backbone interact. energy: -0.014 local terms energy: -123.031552 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -379.461905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461905 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.074 local terms energy: -119.228880 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -358.568459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.568459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.568459 (E_RNA) where: Base-Base interactions energy: -244.435 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.195 local terms energy: -113.938176 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -288.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.698563 (E_RNA) where: Base-Base interactions energy: -187.536 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.633 local terms energy: -100.529625 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -222.518869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.518869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.518869 (E_RNA) where: Base-Base interactions energy: -141.837 where: short stacking energy: -61.022 Base-Backbone interact. energy: 0.489 local terms energy: -81.170904 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -125.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.253467 (E_RNA) where: Base-Base interactions energy: -46.977 where: short stacking energy: -37.014 Base-Backbone interact. energy: -0.697 local terms energy: -77.580112 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -2.261 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -124.715022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.715022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.715022 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.003 local terms energy: -74.219545 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -103.709508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.709508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.709508 (E_RNA) where: Base-Base interactions energy: -34.176 where: short stacking energy: -31.369 Base-Backbone interact. energy: -0.772 local terms energy: -68.761863 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: 1.631 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -380.486330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.486330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.486330 (E_RNA) where: Base-Base interactions energy: -260.472 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.001 local terms energy: -120.013857 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -381.473638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.473638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473638 (E_RNA) where: Base-Base interactions energy: -258.069 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.505 local terms energy: -122.899440 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -13.928 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: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -381.280982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.280982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.280982 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.000 local terms energy: -116.290072 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -369.503320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.503320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.503320 (E_RNA) where: Base-Base interactions energy: -255.001 where: short stacking energy: -109.385 Base-Backbone interact. energy: -0.553 local terms energy: -113.949120 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -358.144247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.144247 (E_RNA) where: Base-Base interactions energy: -239.291 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.011 local terms energy: -118.842430 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -17.289 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -287.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.169003 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -77.248 Base-Backbone interact. energy: -0.098 local terms energy: -78.797071 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -23.738 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -223.349575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.349575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.349575 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -70.983 Base-Backbone interact. energy: -0.283 local terms energy: -75.483534 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -8.104 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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -140.769136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.769136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.769136 (E_RNA) where: Base-Base interactions energy: -61.464 where: short stacking energy: -37.636 Base-Backbone interact. energy: 0.198 local terms energy: -79.503109 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -121.488513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.488513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.488513 (E_RNA) where: Base-Base interactions energy: -50.186 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.202 local terms energy: -71.100129 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -107.488487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.488487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.488487 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -33.560 Base-Backbone interact. energy: -0.665 local terms energy: -70.311886 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -404.226363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.226363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.226363 (E_RNA) where: Base-Base interactions energy: -277.665 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.621 local terms energy: -125.940499 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -391.562514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.562514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.562514 (E_RNA) where: Base-Base interactions energy: -270.901 where: short stacking energy: -119.416 Base-Backbone interact. energy: -0.212 local terms energy: -120.448963 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -380.262890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.262890 (E_RNA) where: Base-Base interactions energy: -264.455 where: short stacking energy: -105.538 Base-Backbone interact. energy: -0.047 local terms energy: -115.761004 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -364.959280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.959280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.959280 (E_RNA) where: Base-Base interactions energy: -245.651 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.029 local terms energy: -119.279022 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -32.892 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -356.092826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.092826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.092826 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.038 local terms energy: -113.179420 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -314.696358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696358 (E_RNA) where: Base-Base interactions energy: -200.165 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.005 local terms energy: -114.525414 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -242.981147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.981147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.981147 (E_RNA) where: Base-Base interactions energy: -155.938 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.357 local terms energy: -86.686376 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -127.427257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.427257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.427257 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.146 local terms energy: -70.826098 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -117.435908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.435908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.435908 (E_RNA) where: Base-Base interactions energy: -51.600 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.943 local terms energy: -64.892582 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -108.109711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.109711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.109711 (E_RNA) where: Base-Base interactions energy: -35.807 where: short stacking energy: -24.903 Base-Backbone interact. energy: -1.348 local terms energy: -70.954335 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: 2.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -391.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801186 (E_RNA) where: Base-Base interactions energy: -265.238 where: short stacking energy: -120.394 Base-Backbone interact. energy: -0.517 local terms energy: -126.045672 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -391.066587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.066587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.066587 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.015 local terms energy: -126.217481 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -372.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.999454 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -112.175 Base-Backbone interact. energy: 1.850 local terms energy: -119.963023 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.004 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: 366 Temperature: 1.050000 Total energy: -372.104208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.104208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.104208 (E_RNA) where: Base-Base interactions energy: -246.264 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.002 local terms energy: -125.837953 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -362.889336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.889336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.889336 (E_RNA) where: Base-Base interactions energy: -249.352 where: short stacking energy: -122.502 Base-Backbone interact. energy: -0.028 local terms energy: -113.509204 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -298.177510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.177510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.177510 (E_RNA) where: Base-Base interactions energy: -197.345 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.400 local terms energy: -100.432478 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -231.282031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.282031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.282031 (E_RNA) where: Base-Base interactions energy: -141.190 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.464 local terms energy: -89.628504 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -10.509 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -122.648077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.648077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.648077 (E_RNA) where: Base-Base interactions energy: -50.553 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.085 local terms energy: -72.010334 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -139.674315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.674315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.674315 (E_RNA) where: Base-Base interactions energy: -43.329 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.274 local terms energy: -96.070977 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -12.431 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -98.229255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.229255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.229255 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -18.853 Base-Backbone interact. energy: -0.085 local terms energy: -57.606750 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -397.939929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.939929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.939929 (E_RNA) where: Base-Base interactions energy: -263.648 where: short stacking energy: -125.042 Base-Backbone interact. energy: -0.303 local terms energy: -133.989002 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -390.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013211 (E_RNA) where: Base-Base interactions energy: -263.955 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.002 local terms energy: -126.056499 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -375.545753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.545753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.545753 (E_RNA) where: Base-Base interactions energy: -253.920 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.001 local terms energy: -121.624164 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -364.954844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.954844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.954844 (E_RNA) where: Base-Base interactions energy: -243.496 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.023 local terms energy: -121.435754 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.468 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -360.811922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.811922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.811922 (E_RNA) where: Base-Base interactions energy: -238.061 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.069 local terms energy: -122.681936 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -33.880 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -285.493602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.493602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.493602 (E_RNA) where: Base-Base interactions energy: -184.991 where: short stacking energy: -73.496 Base-Backbone interact. energy: -1.351 local terms energy: -99.150998 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -242.279418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.279418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.279418 (E_RNA) where: Base-Base interactions energy: -147.602 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.496 local terms energy: -94.181425 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -16.632 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -118.574869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.574869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.574869 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -38.647 Base-Backbone interact. energy: -0.185 local terms energy: -77.176295 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -120.834706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834706 (E_RNA) where: Base-Base interactions energy: -56.274 where: short stacking energy: -39.285 Base-Backbone interact. energy: -0.461 local terms energy: -64.099550 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -14.671 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -117.013260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.013260 (E_RNA) where: Base-Base interactions energy: -55.015 where: short stacking energy: -41.699 Base-Backbone interact. energy: -0.217 local terms energy: -61.781873 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -1.802 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -389.828438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.828438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.828438 (E_RNA) where: Base-Base interactions energy: -261.765 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.121 local terms energy: -127.942608 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -380.902916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.902916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.902916 (E_RNA) where: Base-Base interactions energy: -259.838 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.003 local terms energy: -121.062175 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -379.183009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.183009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.183009 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.018 local terms energy: -116.078088 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -32.920 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: 368 Temperature: 1.050000 Total energy: -364.234261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.234261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.234261 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.763 local terms energy: -122.429846 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.852 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -368.976465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.976465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.976465 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.071 local terms energy: -122.718905 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -299.974009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.974009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.974009 (E_RNA) where: Base-Base interactions energy: -206.177 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.855 local terms energy: -92.942708 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -230.560824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.560824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.560824 (E_RNA) where: Base-Base interactions energy: -141.712 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.142 local terms energy: -88.706320 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -117.791135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.791135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.791135 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.253 local terms energy: -74.998045 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -113.171483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.171483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.171483 (E_RNA) where: Base-Base interactions energy: -38.411 where: short stacking energy: -24.807 Base-Backbone interact. energy: -0.686 local terms energy: -74.073677 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -119.456086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.456086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.456086 (E_RNA) where: Base-Base interactions energy: -45.317 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.213 local terms energy: -73.925933 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -401.690343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.690343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.690343 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.014 local terms energy: -128.960820 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -380.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.937449 (E_RNA) where: Base-Base interactions energy: -261.793 where: short stacking energy: -115.720 Base-Backbone interact. energy: -0.004 local terms energy: -119.140024 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -374.090147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.090147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.090147 (E_RNA) where: Base-Base interactions energy: -256.753 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.194 local terms energy: -117.142864 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -370.105079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.105079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.105079 (E_RNA) where: Base-Base interactions energy: -248.840 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.326 local terms energy: -120.938274 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.185 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -360.425818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.425818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.425818 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -115.918 Base-Backbone interact. energy: -0.050 local terms energy: -116.851603 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -283.855927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.855927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.855927 (E_RNA) where: Base-Base interactions energy: -185.739 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.289 local terms energy: -97.827892 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -20.505 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -268.003519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.003519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.003519 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.292 local terms energy: -82.644610 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -125.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.136867 (E_RNA) where: Base-Base interactions energy: -49.722 where: short stacking energy: -29.152 Base-Backbone interact. energy: 1.172 local terms energy: -76.587595 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -16.283 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -117.921326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.921326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.921326 (E_RNA) where: Base-Base interactions energy: -51.026 where: short stacking energy: -45.597 Base-Backbone interact. energy: -0.191 local terms energy: -66.704112 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -5.407 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -120.814116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.814116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.814116 (E_RNA) where: Base-Base interactions energy: -51.591 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.399 local terms energy: -68.824176 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: 3.484 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -401.871443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.871443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.871443 (E_RNA) where: Base-Base interactions energy: -275.543 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.045 local terms energy: -126.283222 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.631 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -392.107285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.107285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107285 (E_RNA) where: Base-Base interactions energy: -267.223 where: short stacking energy: -120.424 Base-Backbone interact. energy: -0.019 local terms energy: -124.864873 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -374.481825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.481825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.481825 (E_RNA) where: Base-Base interactions energy: -254.290 where: short stacking energy: -122.671 Base-Backbone interact. energy: -0.102 local terms energy: -120.089966 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -366.542186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.542186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.542186 (E_RNA) where: Base-Base interactions energy: -248.894 where: short stacking energy: -106.596 Base-Backbone interact. energy: -0.089 local terms energy: -117.558723 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -365.783580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.783580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.783580 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -116.999 Base-Backbone interact. energy: -0.241 local terms energy: -115.114213 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -302.912169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.912169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.912169 (E_RNA) where: Base-Base interactions energy: -199.228 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.493 local terms energy: -103.191012 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -270.066421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.066421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.066421 (E_RNA) where: Base-Base interactions energy: -170.204 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.368 local terms energy: -99.494462 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -119.441371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.441371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.441371 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -35.376 Base-Backbone interact. energy: 0.014 local terms energy: -70.083809 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -16.805 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -108.628820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.628820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.628820 (E_RNA) where: Base-Base interactions energy: -36.457 where: short stacking energy: -36.457 Base-Backbone interact. energy: -0.139 local terms energy: -72.032453 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -115.338181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.338181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338181 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -37.886 Base-Backbone interact. energy: 0.522 local terms energy: -75.373920 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -388.388902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.388902 (E_RNA) where: Base-Base interactions energy: -260.227 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.189 local terms energy: -127.973222 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.090 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -390.175664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.175664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.175664 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -121.301 Base-Backbone interact. energy: -1.191 local terms energy: -117.694806 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -371.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.898785 (E_RNA) where: Base-Base interactions energy: -248.447 where: short stacking energy: -114.533 Base-Backbone interact. energy: 0.692 local terms energy: -124.143759 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -373.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.719949 (E_RNA) where: Base-Base interactions energy: -261.625 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.559 local terms energy: -111.536153 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -31.827 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -362.445129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.445129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.445129 (E_RNA) where: Base-Base interactions energy: -246.813 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.000 local terms energy: -115.631698 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -267.881830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.881830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.881830 (E_RNA) where: Base-Base interactions energy: -175.372 where: short stacking energy: -81.679 Base-Backbone interact. energy: 0.729 local terms energy: -93.239184 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -12.217 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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -292.994206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.994206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.994206 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.018 local terms energy: -93.516083 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -24.332 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -123.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.860130 (E_RNA) where: Base-Base interactions energy: -39.425 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.004 local terms energy: -84.431010 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -106.449426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449426 (E_RNA) where: Base-Base interactions energy: -36.459 where: short stacking energy: -35.982 Base-Backbone interact. energy: -1.015 local terms energy: -68.975970 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: 4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -107.982696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.982696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.982696 (E_RNA) where: Base-Base interactions energy: -36.756 where: short stacking energy: -28.429 Base-Backbone interact. energy: -2.344 local terms energy: -68.882683 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -15.161 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: 372 Temperature: 0.900000 Total energy: -395.536761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.536761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.536761 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.003 local terms energy: -130.066272 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.667 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: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -382.798812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.798812 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.120 local terms energy: -117.332605 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -377.267397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.267397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.267397 (E_RNA) where: Base-Base interactions energy: -248.671 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.604 local terms energy: -127.992847 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.025 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -382.546486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.546486 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.021 local terms energy: -114.787867 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.288 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: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -350.820294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.820294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.820294 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.064 local terms energy: -121.074394 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -287.272999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.272999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.272999 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.066 local terms energy: -91.631180 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -282.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.444148 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -76.049 Base-Backbone interact. energy: 0.219 local terms energy: -91.540338 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -125.027229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.027229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.027229 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -37.546 Base-Backbone interact. energy: -0.591 local terms energy: -74.160106 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -11.590 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -114.328056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328056 (E_RNA) where: Base-Base interactions energy: -40.378 where: short stacking energy: -31.552 Base-Backbone interact. energy: -0.409 local terms energy: -73.540815 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -120.665058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.665058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.665058 (E_RNA) where: Base-Base interactions energy: -49.841 where: short stacking energy: -49.841 Base-Backbone interact. energy: -1.836 local terms energy: -68.988360 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -389.105964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.105964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.105964 (E_RNA) where: Base-Base interactions energy: -262.947 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.258 local terms energy: -125.901132 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -380.583823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.583823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.583823 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.002 local terms energy: -120.761308 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.240 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: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -375.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.415404 (E_RNA) where: Base-Base interactions energy: -258.783 where: short stacking energy: -121.044 Base-Backbone interact. energy: -0.727 local terms energy: -115.904700 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -359.058382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.058382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.058382 (E_RNA) where: Base-Base interactions energy: -247.891 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.010 local terms energy: -111.157410 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.123 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -365.614720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.614720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.614720 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -109.220 Base-Backbone interact. energy: -0.010 local terms energy: -112.591664 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -287.436234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.436234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.436234 (E_RNA) where: Base-Base interactions energy: -199.524 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.277 local terms energy: -87.634840 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -280.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.155412 (E_RNA) where: Base-Base interactions energy: -179.881 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.103 local terms energy: -100.171254 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -122.455362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.455362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.455362 (E_RNA) where: Base-Base interactions energy: -50.980 where: short stacking energy: -47.188 Base-Backbone interact. energy: -0.174 local terms energy: -71.301510 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -114.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120550 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -32.578 Base-Backbone interact. energy: 1.991 local terms energy: -74.706042 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -17.080 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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -105.107209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.107209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.107209 (E_RNA) where: Base-Base interactions energy: -34.878 where: short stacking energy: -24.142 Base-Backbone interact. energy: -0.589 local terms energy: -69.640553 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -391.905119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905119 (E_RNA) where: Base-Base interactions energy: -264.630 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.213 local terms energy: -127.062645 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -35.387 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: 374 Temperature: 0.950000 Total energy: -383.491247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.491247 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -119.084 Base-Backbone interact. energy: -1.023 local terms energy: -125.892360 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -368.901286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.901286 (E_RNA) where: Base-Base interactions energy: -252.595 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.005 local terms energy: -116.301906 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.480 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -371.671516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671516 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.017 local terms energy: -113.413349 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -365.642613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.642613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.642613 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.152 local terms energy: -121.474338 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -294.790243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.790243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.790243 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.085 local terms energy: -100.587973 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -265.763832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.763832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.763832 (E_RNA) where: Base-Base interactions energy: -176.979 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.584 local terms energy: -88.201699 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -141.870383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.870383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.870383 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.704 local terms energy: -83.032256 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -113.234758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.234758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.234758 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.165 local terms energy: -64.178872 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -110.559624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.559624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.559624 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.257 local terms energy: -67.556981 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: 0.303 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -395.004833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.004833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.004833 (E_RNA) where: Base-Base interactions energy: -272.509 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.097 local terms energy: -122.398333 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -388.983782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.983782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.983782 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.003 local terms energy: -126.659125 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.490 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -371.567217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.567217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.567217 (E_RNA) where: Base-Base interactions energy: -254.520 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.002 local terms energy: -117.045354 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -15.030 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -363.526839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.526839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.526839 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.086 local terms energy: -122.183719 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.206 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -369.806709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806709 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -108.895 Base-Backbone interact. energy: -1.296 local terms energy: -116.109487 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.435 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -298.667052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.667052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.667052 (E_RNA) where: Base-Base interactions energy: -197.511 where: short stacking energy: -83.323 Base-Backbone interact. energy: 0.029 local terms energy: -101.184969 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -259.486401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.486401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.486401 (E_RNA) where: Base-Base interactions energy: -175.496 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.949 local terms energy: -83.040642 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -118.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.849143 (E_RNA) where: Base-Base interactions energy: -51.346 where: short stacking energy: -46.126 Base-Backbone interact. energy: -0.435 local terms energy: -67.068375 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -108.864151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.864151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.864151 (E_RNA) where: Base-Base interactions energy: -29.853 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.447 local terms energy: -78.564591 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -114.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.876780 (E_RNA) where: Base-Base interactions energy: -36.734 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.224 local terms energy: -77.919186 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -395.860467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.860467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860467 (E_RNA) where: Base-Base interactions energy: -267.989 where: short stacking energy: -125.100 Base-Backbone interact. energy: -0.047 local terms energy: -127.824333 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -378.735186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.735186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.735186 (E_RNA) where: Base-Base interactions energy: -262.523 where: short stacking energy: -120.175 Base-Backbone interact. energy: -0.077 local terms energy: -116.135320 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -373.798160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.798160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.798160 (E_RNA) where: Base-Base interactions energy: -250.418 where: short stacking energy: -111.659 Base-Backbone interact. energy: -1.831 local terms energy: -121.549277 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -375.930111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.930111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930111 (E_RNA) where: Base-Base interactions energy: -252.612 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.325 local terms energy: -122.992349 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -356.250764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.250764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.250764 (E_RNA) where: Base-Base interactions energy: -244.982 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.004 local terms energy: -111.264870 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -31.460 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -291.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.505787 (E_RNA) where: Base-Base interactions energy: -192.514 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.040 local terms energy: -98.951533 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -298.819906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819906 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.246 local terms energy: -102.250978 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -119.669040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.669040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.669040 (E_RNA) where: Base-Base interactions energy: -51.894 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.242 local terms energy: -67.533014 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -114.041907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.041907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.041907 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -35.514 Base-Backbone interact. energy: -1.595 local terms energy: -68.952074 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -100.730484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730484 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -34.231 Base-Backbone interact. energy: -0.158 local terms energy: -64.214443 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -395.554118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.554118 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.057 local terms energy: -128.122923 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -392.124957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124957 (E_RNA) where: Base-Base interactions energy: -261.419 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.631 local terms energy: -130.075523 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -373.784076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.784076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.784076 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -107.615 Base-Backbone interact. energy: -1.761 local terms energy: -116.623193 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -369.592058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.592058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.592058 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.005 local terms energy: -119.073338 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -353.909026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909026 (E_RNA) where: Base-Base interactions energy: -240.054 where: short stacking energy: -101.164 Base-Backbone interact. energy: -0.123 local terms energy: -113.732786 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -307.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.779794 (E_RNA) where: Base-Base interactions energy: -211.851 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.387 local terms energy: -95.541884 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -294.274339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.274339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.274339 (E_RNA) where: Base-Base interactions energy: -190.859 where: short stacking energy: -92.488 Base-Backbone interact. energy: -0.787 local terms energy: -102.628476 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -138.394021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.394021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.394021 (E_RNA) where: Base-Base interactions energy: -69.955 where: short stacking energy: -29.039 Base-Backbone interact. energy: -0.238 local terms energy: -68.200676 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -121.844010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.844010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.844010 (E_RNA) where: Base-Base interactions energy: -55.182 where: short stacking energy: -41.825 Base-Backbone interact. energy: -0.644 local terms energy: -66.017939 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -109.417083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.417083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.417083 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -32.933 Base-Backbone interact. energy: 1.293 local terms energy: -65.085911 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: 1.467 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -384.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.631451 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.002 local terms energy: -125.411491 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -390.097504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.097504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.097504 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.004 local terms energy: -131.755770 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -378.053120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.053120 (E_RNA) where: Base-Base interactions energy: -255.744 where: short stacking energy: -120.123 Base-Backbone interact. energy: -0.051 local terms energy: -122.257871 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -39.263 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: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -364.634711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.634711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.634711 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.002 local terms energy: -106.993972 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -321.132116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.132116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.132116 (E_RNA) where: Base-Base interactions energy: -215.648 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.343 local terms energy: -105.141788 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -359.109236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.109236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109236 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.049 local terms energy: -121.014530 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -287.427434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.427434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.427434 (E_RNA) where: Base-Base interactions energy: -196.266 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.155 local terms energy: -91.006655 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -20.286 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: 378 Temperature: 1.250000 Total energy: -128.231865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.231865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.231865 (E_RNA) where: Base-Base interactions energy: -62.989 where: short stacking energy: -32.710 Base-Backbone interact. energy: 2.013 local terms energy: -67.255011 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -109.930749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.930749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.930749 (E_RNA) where: Base-Base interactions energy: -24.999 where: short stacking energy: -23.014 Base-Backbone interact. energy: -0.089 local terms energy: -84.841922 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -136.404089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.404089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.404089 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -36.121 Base-Backbone interact. energy: 1.144 local terms energy: -61.885440 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -399.291429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291429 (E_RNA) where: Base-Base interactions energy: -265.532 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.111 local terms energy: -133.649013 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -383.185772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185772 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -115.822 Base-Backbone interact. energy: -1.339 local terms energy: -129.941088 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -377.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.199848 (E_RNA) where: Base-Base interactions energy: -254.223 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.198 local terms energy: -122.778930 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -370.602092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.602092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602092 (E_RNA) where: Base-Base interactions energy: -261.081 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.029 local terms energy: -109.492413 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -320.600768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.600768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.600768 (E_RNA) where: Base-Base interactions energy: -220.855 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.331 local terms energy: -99.414470 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -25.862 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: 379 Temperature: 1.150000 Total energy: -288.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.022970 (E_RNA) where: Base-Base interactions energy: -193.487 where: short stacking energy: -78.395 Base-Backbone interact. energy: -0.154 local terms energy: -94.382140 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -333.448019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.448019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.448019 (E_RNA) where: Base-Base interactions energy: -227.932 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.281 local terms energy: -105.234592 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -116.276649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.276649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.276649 (E_RNA) where: Base-Base interactions energy: -50.981 where: short stacking energy: -43.272 Base-Backbone interact. energy: -1.363 local terms energy: -63.932844 where: bonds (distance) C4'-P energy: -5.653 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -112.224379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.224379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.224379 (E_RNA) where: Base-Base interactions energy: -47.057 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.416 local terms energy: -64.751096 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: 2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -110.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.981611 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -27.941 Base-Backbone interact. energy: 1.495 local terms energy: -77.234025 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -399.183652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.183652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.183652 (E_RNA) where: Base-Base interactions energy: -271.366 where: short stacking energy: -121.066 Base-Backbone interact. energy: -0.384 local terms energy: -127.434089 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.385 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: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -382.189923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.189923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.189923 (E_RNA) where: Base-Base interactions energy: -255.847 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.001 local terms energy: -126.341558 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -377.603564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.603564 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.002 local terms energy: -123.160601 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -373.895914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.895914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.895914 (E_RNA) where: Base-Base interactions energy: -255.695 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.171 local terms energy: -118.029405 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -311.988618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.988618 (E_RNA) where: Base-Base interactions energy: -202.356 where: short stacking energy: -79.392 Base-Backbone interact. energy: -1.269 local terms energy: -108.364217 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -304.596706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596706 (E_RNA) where: Base-Base interactions energy: -205.530 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.158 local terms energy: -98.908979 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -25.288 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: 380 Temperature: 1.200000 Total energy: -359.933932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.933932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.933932 (E_RNA) where: Base-Base interactions energy: -245.754 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.270 local terms energy: -113.910058 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -114.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.573269 (E_RNA) where: Base-Base interactions energy: -48.866 where: short stacking energy: -47.286 Base-Backbone interact. energy: 0.752 local terms energy: -66.459203 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -4.535 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -110.468259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.468259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.468259 (E_RNA) where: Base-Base interactions energy: -42.801 where: short stacking energy: -28.169 Base-Backbone interact. energy: 1.020 local terms energy: -68.686669 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -111.172144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.172144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.172144 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -31.516 Base-Backbone interact. energy: -1.245 local terms energy: -67.552462 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -10.568 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -391.731454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731454 (E_RNA) where: Base-Base interactions energy: -267.479 where: short stacking energy: -124.137 Base-Backbone interact. energy: -0.797 local terms energy: -123.454642 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -39.452 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -382.668109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668109 (E_RNA) where: Base-Base interactions energy: -260.912 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.321 local terms energy: -121.434413 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -387.348889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348889 (E_RNA) where: Base-Base interactions energy: -259.136 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.808 local terms energy: -127.404956 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.382 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -368.696788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.696788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.696788 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.007 local terms energy: -120.005285 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -322.652846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.652846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.652846 (E_RNA) where: Base-Base interactions energy: -219.722 where: short stacking energy: -96.931 Base-Backbone interact. energy: 3.052 local terms energy: -105.982349 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.507 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -355.930673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.930673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.930673 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.064 local terms energy: -107.871990 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -308.747183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.747183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.747183 (E_RNA) where: Base-Base interactions energy: -199.845 where: short stacking energy: -94.165 Base-Backbone interact. energy: -1.336 local terms energy: -107.565904 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -33.570 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -129.519380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.519380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.519380 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.376 local terms energy: -85.509340 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -118.929538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.929538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.929538 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -38.403 Base-Backbone interact. energy: -1.028 local terms energy: -73.516018 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -103.996051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996051 (E_RNA) where: Base-Base interactions energy: -32.519 where: short stacking energy: -30.769 Base-Backbone interact. energy: -0.155 local terms energy: -71.321737 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -392.309157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309157 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.630 local terms energy: -127.352765 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -383.217134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.217134 (E_RNA) where: Base-Base interactions energy: -258.780 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.028 local terms energy: -124.410013 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -378.561807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.561807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.561807 (E_RNA) where: Base-Base interactions energy: -254.160 where: short stacking energy: -112.824 Base-Backbone interact. energy: -0.571 local terms energy: -123.830898 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -377.490996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.490996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.490996 (E_RNA) where: Base-Base interactions energy: -260.552 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.177 local terms energy: -116.761695 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -359.123422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.123422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.123422 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -114.023 Base-Backbone interact. energy: -0.709 local terms energy: -110.061822 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -301.674704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.674704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.674704 (E_RNA) where: Base-Base interactions energy: -201.578 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.720 local terms energy: -99.376575 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -263.230031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.230031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.230031 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -67.897 Base-Backbone interact. energy: -1.251 local terms energy: -92.495108 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -131.590087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.590087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.590087 (E_RNA) where: Base-Base interactions energy: -64.421 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.647 local terms energy: -66.521850 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -121.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.656125 (E_RNA) where: Base-Base interactions energy: -44.012 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.094 local terms energy: -77.550184 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -10.089 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -108.023731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.023731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.023731 (E_RNA) where: Base-Base interactions energy: -35.337 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.449 local terms energy: -72.238214 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -13.029 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -383.481376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.481376 (E_RNA) where: Base-Base interactions energy: -257.023 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.292 local terms energy: -126.165704 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -391.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.159787 (E_RNA) where: Base-Base interactions energy: -270.515 where: short stacking energy: -118.033 Base-Backbone interact. energy: -1.434 local terms energy: -119.210320 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -383.154335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.154335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.154335 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.789 local terms energy: -128.131236 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -371.787409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.787409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.787409 (E_RNA) where: Base-Base interactions energy: -256.821 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.166 local terms energy: -114.800622 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -37.981 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: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -366.402714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.402714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.402714 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.001 local terms energy: -114.423544 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -300.464851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.464851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.464851 (E_RNA) where: Base-Base interactions energy: -199.296 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.958 local terms energy: -100.210719 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -260.704619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.704619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.704619 (E_RNA) where: Base-Base interactions energy: -162.464 where: short stacking energy: -77.937 Base-Backbone interact. energy: -0.057 local terms energy: -98.183962 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -21.586 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -129.810011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.810011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.810011 (E_RNA) where: Base-Base interactions energy: -50.073 where: short stacking energy: -43.044 Base-Backbone interact. energy: -0.265 local terms energy: -79.471476 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -113.773884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.773884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.773884 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -32.002 Base-Backbone interact. energy: -1.061 local terms energy: -74.136481 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -114.335707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335707 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.145 local terms energy: -71.099387 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -6.193 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -399.172425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.172425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.172425 (E_RNA) where: Base-Base interactions energy: -266.077 where: short stacking energy: -125.918 Base-Backbone interact. energy: -0.874 local terms energy: -132.221000 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -37.021 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -383.941112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941112 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.001 local terms energy: -122.858267 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -369.282637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.282637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.282637 (E_RNA) where: Base-Base interactions energy: -245.847 where: short stacking energy: -110.589 Base-Backbone interact. energy: 0.223 local terms energy: -123.658337 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -18.028 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -368.209378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.209378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209378 (E_RNA) where: Base-Base interactions energy: -243.159 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.232 local terms energy: -124.818495 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -319.415536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.415536 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -99.214 Base-Backbone interact. energy: -0.086 local terms energy: -106.168054 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -28.428 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -357.910237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.910237 (E_RNA) where: Base-Base interactions energy: -243.213 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.030 local terms energy: -114.667429 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -287.673175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.673175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.673175 (E_RNA) where: Base-Base interactions energy: -194.321 where: short stacking energy: -76.323 Base-Backbone interact. energy: -1.661 local terms energy: -91.691859 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -17.935 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: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -137.285790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.285790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.285790 (E_RNA) where: Base-Base interactions energy: -57.856 where: short stacking energy: -45.597 Base-Backbone interact. energy: 1.267 local terms energy: -80.696440 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -7.373 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -104.641957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.641957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641957 (E_RNA) where: Base-Base interactions energy: -38.622 where: short stacking energy: -34.612 Base-Backbone interact. energy: -0.330 local terms energy: -65.690157 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -118.206590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.206590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.206590 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -41.981 Base-Backbone interact. energy: -0.153 local terms energy: -72.543711 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -385.003920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.003920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.003920 (E_RNA) where: Base-Base interactions energy: -262.458 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.080 local terms energy: -122.465154 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -15.295 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: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -380.615444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.615444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.615444 (E_RNA) where: Base-Base interactions energy: -261.357 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.038 local terms energy: -119.220605 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.786 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -381.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.656630 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.094 local terms energy: -119.353050 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -361.828015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828015 (E_RNA) where: Base-Base interactions energy: -245.378 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.383 local terms energy: -116.067375 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -303.041545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.041545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041545 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.672 local terms energy: -103.046200 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -26.550 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -349.573310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.573310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.573310 (E_RNA) where: Base-Base interactions energy: -238.596 where: short stacking energy: -109.959 Base-Backbone interact. energy: 0.340 local terms energy: -111.316810 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -282.050226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.050226 (E_RNA) where: Base-Base interactions energy: -186.772 where: short stacking energy: -79.417 Base-Backbone interact. energy: -1.049 local terms energy: -94.229262 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -113.838571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.838571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.838571 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -40.990 Base-Backbone interact. energy: 1.391 local terms energy: -74.238960 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.565 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -125.282914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.282914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.282914 (E_RNA) where: Base-Base interactions energy: -46.010 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.102 local terms energy: -79.170135 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -102.982607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.982607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.982607 (E_RNA) where: Base-Base interactions energy: -34.247 where: short stacking energy: -19.760 Base-Backbone interact. energy: -0.216 local terms energy: -68.518966 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -399.881475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.881475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.881475 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -124.175 Base-Backbone interact. energy: -0.014 local terms energy: -126.106872 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -382.704784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.704784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.704784 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.122 local terms energy: -124.170890 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -15.600 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: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -386.635400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.635400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.635400 (E_RNA) where: Base-Base interactions energy: -270.937 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.063 local terms energy: -115.635693 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -31.911 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: 386 Temperature: 1.050000 Total energy: -373.436570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.436570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.436570 (E_RNA) where: Base-Base interactions energy: -258.013 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.579 local terms energy: -114.844234 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -359.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.542247 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.011 local terms energy: -112.139019 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -321.719776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.719776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.719776 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.977 local terms energy: -100.469840 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -29.167 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -283.560826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.560826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.560826 (E_RNA) where: Base-Base interactions energy: -179.898 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.079 local terms energy: -103.583910 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -109.332470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332470 (E_RNA) where: Base-Base interactions energy: -32.412 where: short stacking energy: -32.412 Base-Backbone interact. energy: -0.455 local terms energy: -76.464788 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: 2.137 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -117.520272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.520272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.520272 (E_RNA) where: Base-Base interactions energy: -43.085 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.459 local terms energy: -73.976040 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -118.691873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.691873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.691873 (E_RNA) where: Base-Base interactions energy: -49.320 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.658 local terms energy: -68.713102 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -398.463249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.463249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.463249 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.421 local terms energy: -126.604013 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.023 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -389.218153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.218153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.218153 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -122.043 Base-Backbone interact. energy: 0.085 local terms energy: -121.813186 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.767 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: 387 Temperature: 1.000000 Total energy: -389.093907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093907 (E_RNA) where: Base-Base interactions energy: -266.302 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.090 local terms energy: -122.701616 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -34.003 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -355.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.191754 (E_RNA) where: Base-Base interactions energy: -241.523 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.043 local terms energy: -113.625878 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -362.570625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.570625 (E_RNA) where: Base-Base interactions energy: -249.005 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.845 local terms energy: -112.720277 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -302.535951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.535951 (E_RNA) where: Base-Base interactions energy: -202.624 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.238 local terms energy: -99.673865 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.384 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -263.815329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.815329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.815329 (E_RNA) where: Base-Base interactions energy: -182.246 where: short stacking energy: -72.565 Base-Backbone interact. energy: -0.934 local terms energy: -80.635706 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -18.021 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -116.608600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.608600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.608600 (E_RNA) where: Base-Base interactions energy: -45.087 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.210 local terms energy: -71.310964 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -10.847 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -118.811834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.811834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.811834 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -31.566 Base-Backbone interact. energy: -0.339 local terms energy: -69.636657 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -118.050615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.050615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.050615 (E_RNA) where: Base-Base interactions energy: -56.209 where: short stacking energy: -32.651 Base-Backbone interact. energy: 2.029 local terms energy: -63.870968 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -3.123 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -399.737676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.737676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.737676 (E_RNA) where: Base-Base interactions energy: -271.990 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.614 local terms energy: -127.134058 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -391.258602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.258602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.258602 (E_RNA) where: Base-Base interactions energy: -262.295 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.048 local terms energy: -128.914767 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.285 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -388.012551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.012551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012551 (E_RNA) where: Base-Base interactions energy: -256.491 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.003 local terms energy: -131.518232 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -370.632889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.632889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.632889 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -115.738 Base-Backbone interact. energy: 0.093 local terms energy: -114.593498 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -363.815802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.815802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815802 (E_RNA) where: Base-Base interactions energy: -245.225 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.433 local terms energy: -118.157880 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -295.261409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.261409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.261409 (E_RNA) where: Base-Base interactions energy: -186.231 where: short stacking energy: -80.875 Base-Backbone interact. energy: -1.295 local terms energy: -107.735311 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -22.133 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: 388 Temperature: 1.200000 Total energy: -267.734852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.734852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.734852 (E_RNA) where: Base-Base interactions energy: -174.273 where: short stacking energy: -75.566 Base-Backbone interact. energy: -0.130 local terms energy: -93.331326 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -147.223488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.223488 (E_RNA) where: Base-Base interactions energy: -81.823 where: short stacking energy: -39.396 Base-Backbone interact. energy: -0.277 local terms energy: -65.123436 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -126.865160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.865160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.865160 (E_RNA) where: Base-Base interactions energy: -50.504 where: short stacking energy: -41.120 Base-Backbone interact. energy: -0.489 local terms energy: -75.871495 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -134.935630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.935630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.935630 (E_RNA) where: Base-Base interactions energy: -56.056 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.439 local terms energy: -78.440834 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -15.015 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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -391.745690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.745690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745690 (E_RNA) where: Base-Base interactions energy: -268.657 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.808 local terms energy: -122.280120 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -38.126 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -378.603112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.603112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.603112 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.105 local terms energy: -125.411503 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -383.660715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.660715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.660715 (E_RNA) where: Base-Base interactions energy: -260.634 where: short stacking energy: -122.902 Base-Backbone interact. energy: -1.059 local terms energy: -121.967114 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.570 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -374.952356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.952356 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.183 local terms energy: -120.688561 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -15.890 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -353.828482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.828482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.828482 (E_RNA) where: Base-Base interactions energy: -238.701 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.029 local terms energy: -115.098336 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -252.766901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.766901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.766901 (E_RNA) where: Base-Base interactions energy: -155.440 where: short stacking energy: -54.745 Base-Backbone interact. energy: -2.406 local terms energy: -94.920931 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -8.669 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: 389 Temperature: 1.200000 Total energy: -272.136976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.136976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136976 (E_RNA) where: Base-Base interactions energy: -182.333 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.203 local terms energy: -89.600516 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -133.446276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.446276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.446276 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -26.990 Base-Backbone interact. energy: -0.724 local terms energy: -67.105827 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -117.664054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.664054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.664054 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.190 local terms energy: -73.333076 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -109.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.022241 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -27.871 Base-Backbone interact. energy: 0.895 local terms energy: -69.337877 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -2.340 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -403.705520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.705520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.705520 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -123.691 Base-Backbone interact. energy: -0.122 local terms energy: -136.211868 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -370.066063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.066063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.066063 (E_RNA) where: Base-Base interactions energy: -249.937 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.225 local terms energy: -119.903208 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -30.159 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -378.006990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006990 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -113.366 Base-Backbone interact. energy: -1.307 local terms energy: -120.870863 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -32.885 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: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -376.145610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.145610 (E_RNA) where: Base-Base interactions energy: -253.849 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.344 local terms energy: -121.952864 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -351.651340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.651340 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -100.940 Base-Backbone interact. energy: -0.002 local terms energy: -119.916222 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -304.168530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.168530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.168530 (E_RNA) where: Base-Base interactions energy: -193.837 where: short stacking energy: -89.876 Base-Backbone interact. energy: -1.062 local terms energy: -109.270005 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -235.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.491728 (E_RNA) where: Base-Base interactions energy: -152.589 where: short stacking energy: -62.112 Base-Backbone interact. energy: -1.036 local terms energy: -81.867275 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -11.035 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: 390 Temperature: 1.250000 Total energy: -162.939198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.939198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.939198 (E_RNA) where: Base-Base interactions energy: -84.014 where: short stacking energy: -57.509 Base-Backbone interact. energy: 1.303 local terms energy: -80.227608 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -121.800120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.800120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.800120 (E_RNA) where: Base-Base interactions energy: -48.153 where: short stacking energy: -38.735 Base-Backbone interact. energy: 0.212 local terms energy: -73.858988 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -116.521577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.521577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.521577 (E_RNA) where: Base-Base interactions energy: -49.153 where: short stacking energy: -33.350 Base-Backbone interact. energy: 0.989 local terms energy: -68.358391 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -9.778 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -388.736677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.736677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736677 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.280 local terms energy: -124.061966 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -18.029 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -380.309702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.309702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.309702 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.842 local terms energy: -115.435333 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -375.607508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607508 (E_RNA) where: Base-Base interactions energy: -258.799 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.643 local terms energy: -116.165397 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -18.197 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -360.866932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.866932 (E_RNA) where: Base-Base interactions energy: -248.150 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.002 local terms energy: -112.715414 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.121 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -359.233330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.233330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.233330 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.021 local terms energy: -114.500951 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -305.937941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.937941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.937941 (E_RNA) where: Base-Base interactions energy: -211.147 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.113 local terms energy: -94.678348 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -244.726337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.726337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.726337 (E_RNA) where: Base-Base interactions energy: -157.684 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.184 local terms energy: -86.858301 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -158.392719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.392719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.392719 (E_RNA) where: Base-Base interactions energy: -81.249 where: short stacking energy: -44.301 Base-Backbone interact. energy: -1.442 local terms energy: -75.701400 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -13.500 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -116.347917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.347917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.347917 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -23.398 Base-Backbone interact. energy: -0.865 local terms energy: -78.580851 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -17.544 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -114.456479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.456479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.456479 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -36.936 Base-Backbone interact. energy: 0.207 local terms energy: -67.470146 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.976 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -395.462360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.462360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.462360 (E_RNA) where: Base-Base interactions energy: -264.413 where: short stacking energy: -124.031 Base-Backbone interact. energy: 0.048 local terms energy: -131.097020 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -388.913854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.913854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.913854 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.002 local terms energy: -121.803385 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -376.057848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.057848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.057848 (E_RNA) where: Base-Base interactions energy: -254.586 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.052 local terms energy: -121.418923 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -372.066357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.066357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.066357 (E_RNA) where: Base-Base interactions energy: -250.921 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.641 local terms energy: -120.504026 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -345.833498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.833498 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.646 local terms energy: -113.586566 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -30.307 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -309.694924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.694924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.694924 (E_RNA) where: Base-Base interactions energy: -206.354 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.524 local terms energy: -102.816646 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -274.571339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.571339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.571339 (E_RNA) where: Base-Base interactions energy: -180.569 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.178 local terms energy: -93.824585 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.291 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: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -155.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.186850 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.225 local terms energy: -64.977057 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -7.660 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -119.687577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.687577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.687577 (E_RNA) where: Base-Base interactions energy: -37.427 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.082 local terms energy: -82.179046 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -110.271885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.271885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.271885 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -34.444 Base-Backbone interact. energy: 0.151 local terms energy: -64.384468 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -8.296 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: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -392.374435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.374435 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -120.727 Base-Backbone interact. energy: -1.118 local terms energy: -130.876884 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.277 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -386.291340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.291340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.291340 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -122.500 Base-Backbone interact. energy: 4.030 local terms energy: -121.029732 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -378.511909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.511909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.511909 (E_RNA) where: Base-Base interactions energy: -257.910 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.016 local terms energy: -120.586658 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -375.356688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.356688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.356688 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -113.078 Base-Backbone interact. energy: -0.593 local terms energy: -118.502270 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -353.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.357781 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.305 local terms energy: -113.940118 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -297.740957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.740957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.740957 (E_RNA) where: Base-Base interactions energy: -191.924 where: short stacking energy: -83.141 Base-Backbone interact. energy: 0.217 local terms energy: -106.033961 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -17.763 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: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -289.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.263354 (E_RNA) where: Base-Base interactions energy: -191.793 where: short stacking energy: -73.883 Base-Backbone interact. energy: 0.809 local terms energy: -98.279529 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -20.465 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -121.346592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.346592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.346592 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.958 local terms energy: -74.707739 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -1.418 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -116.837625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.837625 (E_RNA) where: Base-Base interactions energy: -53.833 where: short stacking energy: -37.336 Base-Backbone interact. energy: -0.487 local terms energy: -62.518134 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -101.817995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817995 (E_RNA) where: Base-Base interactions energy: -31.322 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.453 local terms energy: -70.042315 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -395.247365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.247365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.247365 (E_RNA) where: Base-Base interactions energy: -271.418 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.743 local terms energy: -123.086678 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -384.772492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.772492 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.286 local terms energy: -123.869125 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.129 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: 394 Temperature: 1.000000 Total energy: -368.754407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.754407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.754407 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.007 local terms energy: -115.135641 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -374.704520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.704520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.704520 (E_RNA) where: Base-Base interactions energy: -255.750 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.854 local terms energy: -118.101007 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -306.352973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.352973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.352973 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -90.696 Base-Backbone interact. energy: 0.763 local terms energy: -101.632187 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -25.223 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -350.844877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.844877 (E_RNA) where: Base-Base interactions energy: -241.704 where: short stacking energy: -111.645 Base-Backbone interact. energy: -1.471 local terms energy: -107.669398 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.624 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -292.060677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.060677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.060677 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -82.647 Base-Backbone interact. energy: -0.561 local terms energy: -87.604396 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -22.615 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -110.855998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.855998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.855998 (E_RNA) where: Base-Base interactions energy: -51.793 where: short stacking energy: -47.174 Base-Backbone interact. energy: 1.792 local terms energy: -60.854227 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -110.974553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.974553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.974553 (E_RNA) where: Base-Base interactions energy: -37.826 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.530 local terms energy: -72.618944 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.677 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: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -116.798645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.798645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.798645 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -30.325 Base-Backbone interact. energy: -1.026 local terms energy: -73.491298 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -404.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.563416 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.220 local terms energy: -130.156573 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -385.696517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.696517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.696517 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.210 local terms energy: -121.778559 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -380.990121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.990121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.990121 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.102 local terms energy: -128.944760 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -17.844 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -379.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.575304 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.304 local terms energy: -121.580187 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -292.879275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.879275 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -82.931 Base-Backbone interact. energy: -0.342 local terms energy: -106.130883 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.653 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -344.130640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.130640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.130640 (E_RNA) where: Base-Base interactions energy: -237.489 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.002 local terms energy: -106.639357 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -286.055312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.055312 (E_RNA) where: Base-Base interactions energy: -199.577 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.614 local terms energy: -85.863567 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -130.776332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.776332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.776332 (E_RNA) where: Base-Base interactions energy: -47.730 where: short stacking energy: -45.918 Base-Backbone interact. energy: -0.355 local terms energy: -82.691041 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -114.478031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.478031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.478031 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -38.643 Base-Backbone interact. energy: 0.424 local terms energy: -69.183757 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -105.758480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.758480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.758480 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.355 local terms energy: -69.738076 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -394.730276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.730276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.730276 (E_RNA) where: Base-Base interactions energy: -274.308 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.021 local terms energy: -120.401573 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -379.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639675 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -118.107 Base-Backbone interact. energy: -0.041 local terms energy: -115.998001 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.396 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -393.464146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.464146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.464146 (E_RNA) where: Base-Base interactions energy: -268.594 where: short stacking energy: -121.464 Base-Backbone interact. energy: 0.363 local terms energy: -125.233736 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.177 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -363.844485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.844485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.844485 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.003 local terms energy: -120.798207 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -365.232330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.232330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.232330 (E_RNA) where: Base-Base interactions energy: -254.015 where: short stacking energy: -111.278 Base-Backbone interact. energy: -0.478 local terms energy: -110.738718 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -282.930854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.930854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.930854 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -73.834 Base-Backbone interact. energy: -0.589 local terms energy: -90.107790 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -287.293385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.293385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.293385 (E_RNA) where: Base-Base interactions energy: -187.871 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.391 local terms energy: -99.031444 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -120.792142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.792142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.792142 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -20.330 Base-Backbone interact. energy: -1.463 local terms energy: -84.089435 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -1.166 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -110.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620638 (E_RNA) where: Base-Base interactions energy: -43.914 where: short stacking energy: -42.971 Base-Backbone interact. energy: 0.955 local terms energy: -67.661477 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -115.135273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.135273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.135273 (E_RNA) where: Base-Base interactions energy: -42.859 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.380 local terms energy: -71.896734 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -4.859 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -387.557163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.557163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.557163 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.023 local terms energy: -120.924565 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -387.769388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.769388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.769388 (E_RNA) where: Base-Base interactions energy: -265.004 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.002 local terms energy: -122.764177 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -370.455334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.455334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.455334 (E_RNA) where: Base-Base interactions energy: -258.712 where: short stacking energy: -111.803 Base-Backbone interact. energy: -0.231 local terms energy: -111.512147 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.759 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -366.166794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.166794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.166794 (E_RNA) where: Base-Base interactions energy: -252.118 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.087 local terms energy: -113.961807 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -368.134586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.134586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.134586 (E_RNA) where: Base-Base interactions energy: -257.482 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.315 local terms energy: -110.337305 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -268.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.766596 (E_RNA) where: Base-Base interactions energy: -181.827 where: short stacking energy: -73.550 Base-Backbone interact. energy: 0.217 local terms energy: -87.156116 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -247.871198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.871198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.871198 (E_RNA) where: Base-Base interactions energy: -156.968 where: short stacking energy: -62.900 Base-Backbone interact. energy: -0.488 local terms energy: -90.415144 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -125.972225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.972225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.972225 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -59.990 Base-Backbone interact. energy: -0.471 local terms energy: -53.154886 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -0.380 tors. eta vs tors. theta energy: -9.939 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -115.744717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.744717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.744717 (E_RNA) where: Base-Base interactions energy: -53.628 where: short stacking energy: -36.566 Base-Backbone interact. energy: -0.251 local terms energy: -61.865176 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -108.144930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.144930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.144930 (E_RNA) where: Base-Base interactions energy: -35.134 where: short stacking energy: -31.091 Base-Backbone interact. energy: 0.031 local terms energy: -73.042609 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.241 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -379.287561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.287561 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.781 local terms energy: -118.481616 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -387.126915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.126915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.126915 (E_RNA) where: Base-Base interactions energy: -262.434 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.516 local terms energy: -124.177095 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -381.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244138 (E_RNA) where: Base-Base interactions energy: -261.911 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.010 local terms energy: -119.322618 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -368.749981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749981 (E_RNA) where: Base-Base interactions energy: -254.697 where: short stacking energy: -111.156 Base-Backbone interact. energy: 0.165 local terms energy: -114.217870 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -34.331 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -368.517233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.517233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.517233 (E_RNA) where: Base-Base interactions energy: -256.665 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.339 local terms energy: -111.513626 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.385 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -291.874113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.874113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.874113 (E_RNA) where: Base-Base interactions energy: -194.883 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.066 local terms energy: -96.924568 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -23.738 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -289.943154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.943154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.943154 (E_RNA) where: Base-Base interactions energy: -198.665 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.270 local terms energy: -91.007523 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -135.385285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.385285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.385285 (E_RNA) where: Base-Base interactions energy: -51.555 where: short stacking energy: -44.476 Base-Backbone interact. energy: -0.118 local terms energy: -83.712563 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -105.675745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.675745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.675745 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -41.554 Base-Backbone interact. energy: -0.384 local terms energy: -62.386174 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -7.969 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -101.086615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.086615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.086615 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -33.656 Base-Backbone interact. energy: 1.695 local terms energy: -62.022562 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: 1.127 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -395.765171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.765171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.765171 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.574 local terms energy: -129.215876 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -392.959144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.959144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.959144 (E_RNA) where: Base-Base interactions energy: -264.219 where: short stacking energy: -117.590 Base-Backbone interact. energy: -0.008 local terms energy: -128.732262 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -379.005825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.005825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005825 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.183 local terms energy: -123.484846 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -33.062 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -374.255931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.255931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.255931 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.436 local terms energy: -118.793280 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -347.667734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.667734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.667734 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -106.039 Base-Backbone interact. energy: -1.082 local terms energy: -112.036812 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -308.444489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.444489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.444489 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.228 local terms energy: -102.981611 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -280.553378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553378 (E_RNA) where: Base-Base interactions energy: -182.443 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.161 local terms energy: -97.949400 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -21.496 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -123.995865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.995865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.995865 (E_RNA) where: Base-Base interactions energy: -53.877 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.035 local terms energy: -70.083827 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -111.292806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.292806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.292806 (E_RNA) where: Base-Base interactions energy: -42.000 where: short stacking energy: -28.304 Base-Backbone interact. energy: 0.260 local terms energy: -69.552598 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -111.162772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.162772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.162772 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -40.128 Base-Backbone interact. energy: -0.430 local terms energy: -65.965951 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -385.276338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276338 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.016 local terms energy: -119.856596 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -391.451092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.451092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.451092 (E_RNA) where: Base-Base interactions energy: -264.298 where: short stacking energy: -118.171 Base-Backbone interact. energy: -0.002 local terms energy: -127.150557 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.535 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -376.412837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.412837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412837 (E_RNA) where: Base-Base interactions energy: -258.814 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.021 local terms energy: -117.577955 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -379.723255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723255 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.008 local terms energy: -120.398625 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -341.063095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.063095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.063095 (E_RNA) where: Base-Base interactions energy: -229.001 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.009 local terms energy: -112.053050 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -29.185 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: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -328.977753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.977753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.977753 (E_RNA) where: Base-Base interactions energy: -218.003 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.049 local terms energy: -110.925523 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -258.973112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973112 (E_RNA) where: Base-Base interactions energy: -161.836 where: short stacking energy: -67.101 Base-Backbone interact. energy: -0.327 local terms energy: -96.809807 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -129.832603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.832603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.832603 (E_RNA) where: Base-Base interactions energy: -49.731 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.348 local terms energy: -79.753481 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -131.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.942826 (E_RNA) where: Base-Base interactions energy: -52.521 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.183 local terms energy: -79.238706 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -111.056850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.056850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.056850 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -33.526 Base-Backbone interact. energy: -1.022 local terms energy: -69.894829 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -386.107030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107030 (E_RNA) where: Base-Base interactions energy: -257.219 where: short stacking energy: -119.295 Base-Backbone interact. energy: -0.148 local terms energy: -128.739728 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -390.703319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703319 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.141 local terms energy: -125.970411 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -387.644040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.644040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644040 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.003 local terms energy: -128.349590 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -365.262894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.262894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.262894 (E_RNA) where: Base-Base interactions energy: -247.020 where: short stacking energy: -112.040 Base-Backbone interact. energy: -0.590 local terms energy: -117.652816 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -370.258355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.258355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.258355 (E_RNA) where: Base-Base interactions energy: -262.442 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.700 local terms energy: -107.116195 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -308.710824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.710824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.710824 (E_RNA) where: Base-Base interactions energy: -215.289 where: short stacking energy: -88.990 Base-Backbone interact. energy: 1.841 local terms energy: -95.263151 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -241.855515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.855515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.855515 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -64.055 Base-Backbone interact. energy: 0.019 local terms energy: -94.696736 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -122.467436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.467436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.467436 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -39.497 Base-Backbone interact. energy: -0.297 local terms energy: -82.479677 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -134.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.556614 (E_RNA) where: Base-Base interactions energy: -62.365 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.564 local terms energy: -71.627733 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -7.796 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -133.102768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.102768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.102768 (E_RNA) where: Base-Base interactions energy: -60.540 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.393 local terms energy: -72.169882 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -398.816152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.816152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.816152 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.943 local terms energy: -133.191833 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -35.965 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -383.698413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.698413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.698413 (E_RNA) where: Base-Base interactions energy: -256.451 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.703 local terms energy: -126.544676 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -378.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054032 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.938 local terms energy: -121.843599 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -385.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.616579 (E_RNA) where: Base-Base interactions energy: -263.878 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.593 local terms energy: -121.145981 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -362.132584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.132584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.132584 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.397 local terms energy: -115.945263 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -311.461264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.461264 (E_RNA) where: Base-Base interactions energy: -211.644 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.074 local terms energy: -99.743041 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -254.094921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.094921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.094921 (E_RNA) where: Base-Base interactions energy: -172.003 where: short stacking energy: -71.595 Base-Backbone interact. energy: -0.028 local terms energy: -82.064671 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -128.814227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.814227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.814227 (E_RNA) where: Base-Base interactions energy: -55.397 where: short stacking energy: -31.653 Base-Backbone interact. energy: -1.060 local terms energy: -72.357781 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: 0.948 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -112.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.585019 (E_RNA) where: Base-Base interactions energy: -46.845 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.131 local terms energy: -65.608874 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -113.166578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.166578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.166578 (E_RNA) where: Base-Base interactions energy: -37.650 where: short stacking energy: -38.650 Base-Backbone interact. energy: -0.236 local terms energy: -75.280342 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -10.120 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -384.719453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.719453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.719453 (E_RNA) where: Base-Base interactions energy: -265.492 where: short stacking energy: -112.086 Base-Backbone interact. energy: 1.335 local terms energy: -120.562980 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -31.074 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -390.165092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.165092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.165092 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.662 local terms energy: -120.838808 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -370.523755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.523755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.523755 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.020 local terms energy: -117.516587 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -370.468619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.468619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468619 (E_RNA) where: Base-Base interactions energy: -256.220 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.000 local terms energy: -114.248273 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -359.171723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.171723 (E_RNA) where: Base-Base interactions energy: -249.859 where: short stacking energy: -113.848 Base-Backbone interact. energy: -0.009 local terms energy: -109.303656 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -311.500553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.500553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.500553 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -88.270 Base-Backbone interact. energy: 0.163 local terms energy: -102.003953 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -288.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.802960 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.126 local terms energy: -98.618530 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -129.257137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.257137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.257137 (E_RNA) where: Base-Base interactions energy: -57.695 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.278 local terms energy: -71.284129 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -115.708519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.708519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.708519 (E_RNA) where: Base-Base interactions energy: -29.101 where: short stacking energy: -22.007 Base-Backbone interact. energy: -0.630 local terms energy: -85.977535 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -112.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.007024 (E_RNA) where: Base-Base interactions energy: -48.497 where: short stacking energy: -43.446 Base-Backbone interact. energy: 2.647 local terms energy: -66.157513 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -398.350456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.350456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.350456 (E_RNA) where: Base-Base interactions energy: -271.649 where: short stacking energy: -125.877 Base-Backbone interact. energy: -1.195 local terms energy: -125.506227 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -37.188 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -378.208265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208265 (E_RNA) where: Base-Base interactions energy: -249.165 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.200 local terms energy: -128.843349 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -369.906530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.906530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.906530 (E_RNA) where: Base-Base interactions energy: -249.490 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.225 local terms energy: -120.190836 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -31.959 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -390.241853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.241853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241853 (E_RNA) where: Base-Base interactions energy: -259.012 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.008 local terms energy: -131.221935 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -318.720118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.720118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.720118 (E_RNA) where: Base-Base interactions energy: -209.689 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.240 local terms energy: -108.791602 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -362.847859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.847859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.847859 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.671 local terms energy: -116.791692 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.848 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -302.995559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.995559 (E_RNA) where: Base-Base interactions energy: -199.825 where: short stacking energy: -89.416 Base-Backbone interact. energy: 0.881 local terms energy: -104.051370 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.632 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -123.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.797503 (E_RNA) where: Base-Base interactions energy: -50.564 where: short stacking energy: -50.564 Base-Backbone interact. energy: 0.045 local terms energy: -73.278248 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -111.852349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.852349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.852349 (E_RNA) where: Base-Base interactions energy: -49.656 where: short stacking energy: -29.613 Base-Backbone interact. energy: -2.279 local terms energy: -59.917609 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -4.003 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -101.520761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.520761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520761 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.501 local terms energy: -66.864905 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 8.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -391.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.504518 (E_RNA) where: Base-Base interactions energy: -262.054 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.631 local terms energy: -128.819528 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.066 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: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -385.744080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744080 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.629 local terms energy: -124.213265 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.262 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -371.325032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.325032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.325032 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.596 local terms energy: -116.191212 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -368.164206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.164206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.164206 (E_RNA) where: Base-Base interactions energy: -247.112 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.787 local terms energy: -120.265550 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -326.248054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.248054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.248054 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.689 local terms energy: -106.613465 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -351.037385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037385 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.011 local terms energy: -111.011827 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -291.456743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.456743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.456743 (E_RNA) where: Base-Base interactions energy: -200.608 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.487 local terms energy: -90.362491 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -119.532295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532295 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.188 local terms energy: -76.287461 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -9.894 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -134.986843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.986843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.986843 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -32.233 Base-Backbone interact. energy: -0.837 local terms energy: -73.769593 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -112.897159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.897159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.897159 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -29.996 Base-Backbone interact. energy: 1.254 local terms energy: -58.219379 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.550 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -395.298846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.298846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.298846 (E_RNA) where: Base-Base interactions energy: -276.798 where: short stacking energy: -129.691 Base-Backbone interact. energy: 1.298 local terms energy: -119.798927 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -372.097932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.097932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.097932 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -111.402 Base-Backbone interact. energy: -0.710 local terms energy: -119.341167 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -376.211675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.211675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211675 (E_RNA) where: Base-Base interactions energy: -264.026 where: short stacking energy: -119.427 Base-Backbone interact. energy: -0.013 local terms energy: -112.173547 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -379.164356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.164356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.164356 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.288 local terms energy: -122.731038 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -22.965 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -365.601517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.601517 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.003 local terms energy: -120.430164 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.953 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -316.062178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.062178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.062178 (E_RNA) where: Base-Base interactions energy: -215.044 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.181 local terms energy: -100.836693 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -300.220958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.220958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.220958 (E_RNA) where: Base-Base interactions energy: -201.692 where: short stacking energy: -95.048 Base-Backbone interact. energy: 0.072 local terms energy: -98.601106 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -114.124802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.124802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.124802 (E_RNA) where: Base-Base interactions energy: -37.833 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.619 local terms energy: -75.672446 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -3.150 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -123.739431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.739431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.739431 (E_RNA) where: Base-Base interactions energy: -58.529 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.370 local terms energy: -64.840717 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -114.617721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.617721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.617721 (E_RNA) where: Base-Base interactions energy: -41.376 where: short stacking energy: -36.547 Base-Backbone interact. energy: -0.138 local terms energy: -73.103692 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -388.008193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.008193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.008193 (E_RNA) where: Base-Base interactions energy: -261.002 where: short stacking energy: -117.355 Base-Backbone interact. energy: -0.001 local terms energy: -127.005277 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.906 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -391.890051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.890051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.890051 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -120.243 Base-Backbone interact. energy: -0.013 local terms energy: -125.202926 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.095 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -377.378673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.378673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.378673 (E_RNA) where: Base-Base interactions energy: -254.637 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.096 local terms energy: -122.645498 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -371.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345788 (E_RNA) where: Base-Base interactions energy: -261.136 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.006 local terms energy: -110.203849 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -374.185819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.185819 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.429 local terms energy: -125.487932 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -320.511348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.511348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.511348 (E_RNA) where: Base-Base interactions energy: -212.196 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.010 local terms energy: -108.305369 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -285.997113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.997113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.997113 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -90.306 Base-Backbone interact. energy: 0.053 local terms energy: -99.351344 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -146.141774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.141774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.141774 (E_RNA) where: Base-Base interactions energy: -64.211 where: short stacking energy: -44.065 Base-Backbone interact. energy: -0.207 local terms energy: -81.723507 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -106.712219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.712219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712219 (E_RNA) where: Base-Base interactions energy: -26.185 where: short stacking energy: -26.185 Base-Backbone interact. energy: -0.299 local terms energy: -80.228060 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.498031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.498031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.498031 (E_RNA) where: Base-Base interactions energy: -37.613 where: short stacking energy: -33.248 Base-Backbone interact. energy: 2.853 local terms energy: -71.738407 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -405.654660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.654660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.654660 (E_RNA) where: Base-Base interactions energy: -276.246 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.007 local terms energy: -129.401126 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -399.620773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.620773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.620773 (E_RNA) where: Base-Base interactions energy: -272.024 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.900 local terms energy: -126.697120 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -374.967605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.967605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.967605 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.043 local terms energy: -118.600431 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -34.771 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -365.554178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.554178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.554178 (E_RNA) where: Base-Base interactions energy: -242.552 where: short stacking energy: -109.502 Base-Backbone interact. energy: -1.055 local terms energy: -121.947516 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -367.125998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.125998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125998 (E_RNA) where: Base-Base interactions energy: -251.045 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.330 local terms energy: -115.751683 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -315.500745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.500745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.500745 (E_RNA) where: Base-Base interactions energy: -212.958 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.547 local terms energy: -101.995288 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -307.705886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.705886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.705886 (E_RNA) where: Base-Base interactions energy: -207.204 where: short stacking energy: -82.208 Base-Backbone interact. energy: 2.936 local terms energy: -103.437887 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -112.378513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.378513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.378513 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -43.146 Base-Backbone interact. energy: 0.544 local terms energy: -69.776486 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -114.212802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.212802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.212802 (E_RNA) where: Base-Base interactions energy: -49.492 where: short stacking energy: -35.708 Base-Backbone interact. energy: -0.631 local terms energy: -64.089051 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -98.813594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.813594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.813594 (E_RNA) where: Base-Base interactions energy: -27.465 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.379 local terms energy: -70.969451 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: 3.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -398.319692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.319692 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -125.836 Base-Backbone interact. energy: -0.160 local terms energy: -133.124369 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -386.698134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698134 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.322 local terms energy: -123.334098 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -379.655601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.655601 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.009 local terms energy: -125.299155 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -370.825021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.825021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825021 (E_RNA) where: Base-Base interactions energy: -246.493 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.001 local terms energy: -124.331614 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -355.453511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453511 (E_RNA) where: Base-Base interactions energy: -235.349 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.024 local terms energy: -120.080299 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -321.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.797345 (E_RNA) where: Base-Base interactions energy: -215.706 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.036 local terms energy: -106.055073 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -312.655575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.655575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.655575 (E_RNA) where: Base-Base interactions energy: -212.939 where: short stacking energy: -100.618 Base-Backbone interact. energy: 0.589 local terms energy: -100.305617 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -30.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -141.563909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.563909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.563909 (E_RNA) where: Base-Base interactions energy: -80.153 where: short stacking energy: -41.864 Base-Backbone interact. energy: -1.013 local terms energy: -60.397445 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 1.155 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -106.983838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.983838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.983838 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -29.257 Base-Backbone interact. energy: 0.047 local terms energy: -68.166658 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -115.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.978961 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -41.671 Base-Backbone interact. energy: -0.600 local terms energy: -71.238767 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -3.025 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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -392.467395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.467395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467395 (E_RNA) where: Base-Base interactions energy: -270.576 where: short stacking energy: -122.642 Base-Backbone interact. energy: 0.898 local terms energy: -122.789604 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -378.291151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.291151 (E_RNA) where: Base-Base interactions energy: -254.058 where: short stacking energy: -115.831 Base-Backbone interact. energy: -0.793 local terms energy: -123.440334 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -390.318382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.318382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.318382 (E_RNA) where: Base-Base interactions energy: -268.255 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.390 local terms energy: -121.672970 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -367.383883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.383883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.383883 (E_RNA) where: Base-Base interactions energy: -252.818 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.137 local terms energy: -114.429494 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -352.483553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.483553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.483553 (E_RNA) where: Base-Base interactions energy: -244.988 where: short stacking energy: -104.481 Base-Backbone interact. energy: -0.318 local terms energy: -107.176814 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -12.658 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: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -301.710887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710887 (E_RNA) where: Base-Base interactions energy: -193.438 where: short stacking energy: -84.146 Base-Backbone interact. energy: -1.236 local terms energy: -107.036526 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -302.615448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.615448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.615448 (E_RNA) where: Base-Base interactions energy: -202.888 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.026 local terms energy: -99.700615 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -23.682 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -129.248763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.248763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.248763 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -35.955 Base-Backbone interact. energy: -0.655 local terms energy: -76.029035 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -118.400511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.400511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.400511 (E_RNA) where: Base-Base interactions energy: -43.469 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.163 local terms energy: -74.769076 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -111.508514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.508514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.508514 (E_RNA) where: Base-Base interactions energy: -47.898 where: short stacking energy: -36.717 Base-Backbone interact. energy: -0.172 local terms energy: -63.437784 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -393.125779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.125779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.125779 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.034 local terms energy: -127.230477 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -380.752123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.752123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752123 (E_RNA) where: Base-Base interactions energy: -251.252 where: short stacking energy: -112.790 Base-Backbone interact. energy: -1.416 local terms energy: -128.084119 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -15.088 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -381.397119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.397119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.397119 (E_RNA) where: Base-Base interactions energy: -259.425 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.266 local terms energy: -121.705376 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -35.605 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: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -371.262013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.262013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.262013 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -107.901 Base-Backbone interact. energy: -1.058 local terms energy: -117.001007 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.083 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -368.347789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347789 (E_RNA) where: Base-Base interactions energy: -244.861 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.193 local terms energy: -123.293739 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -321.968877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.968877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.968877 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -92.804 Base-Backbone interact. energy: -0.053 local terms energy: -93.075193 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -304.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.475908 (E_RNA) where: Base-Base interactions energy: -200.880 where: short stacking energy: -92.852 Base-Backbone interact. energy: -0.005 local terms energy: -103.591629 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -141.888446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.888446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.888446 (E_RNA) where: Base-Base interactions energy: -67.452 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.097 local terms energy: -74.340011 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -113.608788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.608788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.608788 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.393 local terms energy: -67.098601 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -112.821383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.821383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821383 (E_RNA) where: Base-Base interactions energy: -50.027 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.273 local terms energy: -62.521218 where: bonds (distance) C4'-P energy: -6.200 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -392.311612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.311612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.311612 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.411 local terms energy: -129.658425 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -39.134 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -375.775672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.775672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.775672 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.001 local terms energy: -116.587720 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -15.490 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -380.116469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.116469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.116469 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.261 local terms energy: -120.372783 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -356.808596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.808596 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.615 local terms energy: -119.554881 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -328.598305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.598305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.598305 (E_RNA) where: Base-Base interactions energy: -218.862 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.160 local terms energy: -109.576858 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -356.839434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.839434 (E_RNA) where: Base-Base interactions energy: -247.908 where: short stacking energy: -106.430 Base-Backbone interact. energy: -0.085 local terms energy: -108.846470 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -13.841 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -284.259002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.259002 (E_RNA) where: Base-Base interactions energy: -191.195 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.351 local terms energy: -92.713116 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -137.766054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.766054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.766054 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -39.053 Base-Backbone interact. energy: -0.354 local terms energy: -87.101075 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -11.418 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -113.633662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.633662 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -29.929 Base-Backbone interact. energy: -1.455 local terms energy: -49.095409 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: 6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -107.249546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.249546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.249546 (E_RNA) where: Base-Base interactions energy: -39.430 where: short stacking energy: -38.190 Base-Backbone interact. energy: -0.227 local terms energy: -67.591820 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: 2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -391.821120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.821120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821120 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.565 local terms energy: -120.210443 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -38.748 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -388.869334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.869334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869334 (E_RNA) where: Base-Base interactions energy: -262.292 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.558 local terms energy: -126.020180 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -378.114698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114698 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.315 local terms energy: -121.468976 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.245 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -367.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.337078 (E_RNA) where: Base-Base interactions energy: -247.938 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.057 local terms energy: -119.342147 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -335.630158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.630158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.630158 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.724 local terms energy: -109.057142 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -32.571 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -355.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553495 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.143 local terms energy: -118.029005 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -257.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.121810 (E_RNA) where: Base-Base interactions energy: -165.185 where: short stacking energy: -71.271 Base-Backbone interact. energy: -0.392 local terms energy: -91.544454 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -126.642526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.642526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.642526 (E_RNA) where: Base-Base interactions energy: -52.604 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.205 local terms energy: -73.834013 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -6.091 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: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -131.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.575852 (E_RNA) where: Base-Base interactions energy: -55.825 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.539 local terms energy: -75.212091 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.975 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: 413 Temperature: 1.350000 Total energy: -117.091846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.091846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.091846 (E_RNA) where: Base-Base interactions energy: -48.334 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.415 local terms energy: -68.343184 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -390.209696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.209696 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.273 local terms energy: -126.905456 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -382.737125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.737125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.737125 (E_RNA) where: Base-Base interactions energy: -261.953 where: short stacking energy: -120.796 Base-Backbone interact. energy: -0.044 local terms energy: -120.740742 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.341 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -388.230919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.230919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.230919 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.001 local terms energy: -121.941103 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -366.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.405382 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.001 local terms energy: -116.777727 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.854 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -371.088452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.088452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.088452 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.001 local terms energy: -115.007239 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -325.536795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.536795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.536795 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.335 local terms energy: -103.778361 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -27.632 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: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -257.063654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.063654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.063654 (E_RNA) where: Base-Base interactions energy: -164.075 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.102 local terms energy: -92.887279 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -131.113914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.113914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.113914 (E_RNA) where: Base-Base interactions energy: -56.939 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.612 local terms energy: -73.563128 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -115.986276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.986276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986276 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -33.043 Base-Backbone interact. energy: -0.694 local terms energy: -76.748271 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -108.935219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935219 (E_RNA) where: Base-Base interactions energy: -45.003 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.398 local terms energy: -63.533793 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: 3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -385.557732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557732 (E_RNA) where: Base-Base interactions energy: -269.235 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.027 local terms energy: -116.295806 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -15.107 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -384.918011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.918011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.918011 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -117.770 Base-Backbone interact. energy: -0.001 local terms energy: -121.874392 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.869 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -369.203977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.203977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.203977 (E_RNA) where: Base-Base interactions energy: -245.430 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.114 local terms energy: -123.660232 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.769 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -371.094898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.094898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.094898 (E_RNA) where: Base-Base interactions energy: -248.966 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.764 local terms energy: -121.364342 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -371.216052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.216052 (E_RNA) where: Base-Base interactions energy: -255.786 where: short stacking energy: -119.947 Base-Backbone interact. energy: -0.051 local terms energy: -115.379050 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.404 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -324.682295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.682295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.682295 (E_RNA) where: Base-Base interactions energy: -223.993 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.115 local terms energy: -100.574768 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -30.499 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -254.360189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.360189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.360189 (E_RNA) where: Base-Base interactions energy: -165.471 where: short stacking energy: -74.117 Base-Backbone interact. energy: 0.563 local terms energy: -89.452328 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -115.640060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.640060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.640060 (E_RNA) where: Base-Base interactions energy: -46.067 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.670 local terms energy: -68.903446 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -1.396 tors. eta vs tors. theta energy: -3.894 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -121.992378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.992378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.992378 (E_RNA) where: Base-Base interactions energy: -52.993 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.386 local terms energy: -68.614044 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -108.574672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.574672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.574672 (E_RNA) where: Base-Base interactions energy: -48.378 where: short stacking energy: -22.233 Base-Backbone interact. energy: -1.127 local terms energy: -59.069425 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -7.732 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -378.650937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.650937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.650937 (E_RNA) where: Base-Base interactions energy: -258.943 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.012 local terms energy: -119.696218 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -391.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265369 (E_RNA) where: Base-Base interactions energy: -271.161 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.015 local terms energy: -120.089446 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -368.089849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.089849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.089849 (E_RNA) where: Base-Base interactions energy: -259.303 where: short stacking energy: -104.997 Base-Backbone interact. energy: 0.369 local terms energy: -109.156036 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -33.066 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -370.078215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.078215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.078215 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.301 local terms energy: -116.052851 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -361.588292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.588292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.588292 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.363 local terms energy: -104.928269 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -316.031830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.031830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.031830 (E_RNA) where: Base-Base interactions energy: -210.430 where: short stacking energy: -85.295 Base-Backbone interact. energy: -0.002 local terms energy: -105.599751 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -27.847 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: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -282.769748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.769748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.769748 (E_RNA) where: Base-Base interactions energy: -181.641 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.903 local terms energy: -100.225419 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -116.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.204372 (E_RNA) where: Base-Base interactions energy: -40.811 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.427 local terms energy: -74.966645 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 0.656 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: 416 Temperature: 1.300000 Total energy: -115.978688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.978688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.978688 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -32.767 Base-Backbone interact. energy: -1.637 local terms energy: -59.211767 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -0.086 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -104.618674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.618674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.618674 (E_RNA) where: Base-Base interactions energy: -34.058 where: short stacking energy: -27.087 Base-Backbone interact. energy: -0.234 local terms energy: -70.326233 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: 5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -397.261845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.261845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.261845 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.035 local terms energy: -132.600907 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -384.046637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046637 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.038 local terms energy: -127.269753 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.549 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -376.480130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.480130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.480130 (E_RNA) where: Base-Base interactions energy: -251.338 where: short stacking energy: -114.362 Base-Backbone interact. energy: -0.066 local terms energy: -125.076596 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -368.195258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.195258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.195258 (E_RNA) where: Base-Base interactions energy: -250.607 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.176 local terms energy: -117.411431 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -376.436987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.436987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.436987 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.781 local terms energy: -111.267245 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -328.203559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.203559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.203559 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -94.342 Base-Backbone interact. energy: -0.005 local terms energy: -102.625941 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -280.805340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.805340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.805340 (E_RNA) where: Base-Base interactions energy: -177.873 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.210 local terms energy: -102.722630 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -128.980509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.980509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.980509 (E_RNA) where: Base-Base interactions energy: -50.426 where: short stacking energy: -44.331 Base-Backbone interact. energy: 0.450 local terms energy: -79.005044 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -135.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.564792 (E_RNA) where: Base-Base interactions energy: -49.402 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.095 local terms energy: -86.067607 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -114.679309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.679309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.679309 (E_RNA) where: Base-Base interactions energy: -47.480 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.261 local terms energy: -66.938639 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -391.215678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.215678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.215678 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.002 local terms energy: -128.479820 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -16.992 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -382.569991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.569991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.569991 (E_RNA) where: Base-Base interactions energy: -257.305 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.097 local terms energy: -125.168482 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -379.876990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.876990 (E_RNA) where: Base-Base interactions energy: -259.301 where: short stacking energy: -119.426 Base-Backbone interact. energy: -0.452 local terms energy: -120.123192 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -372.633810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633810 (E_RNA) where: Base-Base interactions energy: -248.361 where: short stacking energy: -113.451 Base-Backbone interact. energy: -2.074 local terms energy: -122.199257 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -359.267190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267190 (E_RNA) where: Base-Base interactions energy: -248.830 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.475 local terms energy: -109.961703 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -323.820248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.820248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.820248 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -97.523 Base-Backbone interact. energy: -0.052 local terms energy: -108.308286 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -278.472484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.472484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472484 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -82.159 Base-Backbone interact. energy: -0.481 local terms energy: -96.400964 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -21.669 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -117.346962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.346962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.346962 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -27.686 Base-Backbone interact. energy: 0.387 local terms energy: -71.789313 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -12.238 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: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.591013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.591013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.591013 (E_RNA) where: Base-Base interactions energy: -28.962 where: short stacking energy: -19.360 Base-Backbone interact. energy: -0.713 local terms energy: -80.916229 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -116.671562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.671562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.671562 (E_RNA) where: Base-Base interactions energy: -48.766 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.652 local terms energy: -67.253841 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -404.070198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.070198 (E_RNA) where: Base-Base interactions energy: -273.319 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.307 local terms energy: -130.444006 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -391.760436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.760436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.760436 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.838 local terms energy: -124.539755 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -37.725 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: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -379.264690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.264690 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -118.806 Base-Backbone interact. energy: -0.123 local terms energy: -117.102910 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -373.884963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.884963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884963 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -106.851 Base-Backbone interact. energy: -0.136 local terms energy: -115.853225 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -33.085 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -369.798605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.798605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.798605 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.003 local terms energy: -119.959590 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -318.110113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.110113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.110113 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.578 local terms energy: -99.525246 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -305.093639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093639 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.342 local terms energy: -101.041453 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -115.435062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435062 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.094 local terms energy: -69.684071 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -121.467489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.467489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.467489 (E_RNA) where: Base-Base interactions energy: -44.334 where: short stacking energy: -45.224 Base-Backbone interact. energy: -0.254 local terms energy: -76.879993 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -102.728428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.728428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.728428 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -32.223 Base-Backbone interact. energy: -0.380 local terms energy: -69.138777 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -392.728582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.728582 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.010 local terms energy: -125.888823 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.105 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -394.027874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.027874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.027874 (E_RNA) where: Base-Base interactions energy: -265.477 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.001 local terms energy: -128.549216 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -376.502089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.502089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.502089 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.061 local terms energy: -118.784870 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -374.701281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.701281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.701281 (E_RNA) where: Base-Base interactions energy: -254.297 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.010 local terms energy: -120.394697 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -373.878415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.878415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878415 (E_RNA) where: Base-Base interactions energy: -252.127 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.001 local terms energy: -121.750358 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -315.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.294933 (E_RNA) where: Base-Base interactions energy: -214.303 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.063 local terms energy: -100.929276 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -282.495839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.495839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.495839 (E_RNA) where: Base-Base interactions energy: -187.890 where: short stacking energy: -72.025 Base-Backbone interact. energy: -1.481 local terms energy: -93.124626 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -120.331764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.331764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.331764 (E_RNA) where: Base-Base interactions energy: -44.067 where: short stacking energy: -30.851 Base-Backbone interact. energy: 1.473 local terms energy: -77.737544 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -115.235347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.235347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.235347 (E_RNA) where: Base-Base interactions energy: -44.906 where: short stacking energy: -36.023 Base-Backbone interact. energy: 0.646 local terms energy: -70.974894 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -1.483 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -99.171036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171036 (E_RNA) where: Base-Base interactions energy: -28.573 where: short stacking energy: -24.333 Base-Backbone interact. energy: -0.940 local terms energy: -69.657800 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -9.162 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -393.889943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.889943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.889943 (E_RNA) where: Base-Base interactions energy: -269.969 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.309 local terms energy: -123.611456 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -382.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894849 (E_RNA) where: Base-Base interactions energy: -260.062 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.002 local terms energy: -122.830971 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -348.820127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.820127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.820127 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -106.129 Base-Backbone interact. energy: 0.118 local terms energy: -105.322845 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -378.166675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166675 (E_RNA) where: Base-Base interactions energy: -252.608 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.002 local terms energy: -125.556563 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -367.764717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.764717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.764717 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.001 local terms energy: -121.199673 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.293 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -284.885962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.885962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.885962 (E_RNA) where: Base-Base interactions energy: -187.032 where: short stacking energy: -79.151 Base-Backbone interact. energy: -1.322 local terms energy: -96.532616 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -20.158 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -307.375175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.375175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.375175 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -92.375 Base-Backbone interact. energy: -1.209 local terms energy: -99.291677 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -127.023541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.023541 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -43.085 Base-Backbone interact. energy: -0.593 local terms energy: -85.344847 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -116.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.351220 (E_RNA) where: Base-Base interactions energy: -40.469 where: short stacking energy: -34.476 Base-Backbone interact. energy: -0.307 local terms energy: -75.575026 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -144.332366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.332366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.332366 (E_RNA) where: Base-Base interactions energy: -73.702 where: short stacking energy: -34.322 Base-Backbone interact. energy: -2.229 local terms energy: -68.401243 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: 1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -389.477006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477006 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.002 local terms energy: -123.720956 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -391.799444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.799444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.799444 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.014 local terms energy: -121.786105 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.091 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -378.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.460174 (E_RNA) where: Base-Base interactions energy: -254.783 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.008 local terms energy: -123.668633 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -38.275 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -367.254254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.254254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.254254 (E_RNA) where: Base-Base interactions energy: -255.419 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.005 local terms energy: -111.830679 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -14.805 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -375.922445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.922445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.922445 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.004 local terms energy: -120.094973 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.413 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -299.740197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.740197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.740197 (E_RNA) where: Base-Base interactions energy: -201.287 where: short stacking energy: -84.565 Base-Backbone interact. energy: 2.763 local terms energy: -101.216006 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -24.775 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -328.060951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.060951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.060951 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.604 local terms energy: -102.846918 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -128.405610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.405610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.405610 (E_RNA) where: Base-Base interactions energy: -42.516 where: short stacking energy: -42.516 Base-Backbone interact. energy: 1.017 local terms energy: -86.906311 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -113.070421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.070421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.070421 (E_RNA) where: Base-Base interactions energy: -41.995 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.369 local terms energy: -70.706851 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -102.842685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.842685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.842685 (E_RNA) where: Base-Base interactions energy: -26.039 where: short stacking energy: -25.082 Base-Backbone interact. energy: -0.144 local terms energy: -76.659771 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: 0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -385.162465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.162465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.162465 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.328 local terms energy: -131.494809 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -387.745427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.745427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.745427 (E_RNA) where: Base-Base interactions energy: -263.226 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.686 local terms energy: -123.833066 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -377.391464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.391464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.391464 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -116.378 Base-Backbone interact. energy: -0.390 local terms energy: -121.697515 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -390.805667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.805667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.805667 (E_RNA) where: Base-Base interactions energy: -261.806 where: short stacking energy: -122.259 Base-Backbone interact. energy: -0.372 local terms energy: -128.626980 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -38.764 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -371.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422328 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.001 local terms energy: -127.021505 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -328.278984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.278984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.278984 (E_RNA) where: Base-Base interactions energy: -230.018 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.608 local terms energy: -97.653217 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -274.033220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.033220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.033220 (E_RNA) where: Base-Base interactions energy: -190.125 where: short stacking energy: -73.747 Base-Backbone interact. energy: 0.267 local terms energy: -84.175814 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -122.364438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.364438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.364438 (E_RNA) where: Base-Base interactions energy: -45.523 where: short stacking energy: -36.826 Base-Backbone interact. energy: -0.205 local terms energy: -76.636068 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -3.531 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -120.879082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.879082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.879082 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -34.394 Base-Backbone interact. energy: 1.751 local terms energy: -75.026882 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -113.367144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.367144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.367144 (E_RNA) where: Base-Base interactions energy: -53.081 where: short stacking energy: -25.873 Base-Backbone interact. energy: 0.094 local terms energy: -60.380131 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -389.119728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.119728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.119728 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.145 local terms energy: -128.226859 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -389.566882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.566882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.566882 (E_RNA) where: Base-Base interactions energy: -268.580 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.314 local terms energy: -120.672903 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -376.197753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.197753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.197753 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.302 local terms energy: -119.040237 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -35.573 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -376.120614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.120614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.120614 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.016 local terms energy: -125.459215 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -320.388223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.388223 (E_RNA) where: Base-Base interactions energy: -226.432 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.510 local terms energy: -93.446313 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -18.577 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -352.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.555003 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.001 local terms energy: -110.409109 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -277.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.750212 (E_RNA) where: Base-Base interactions energy: -175.655 where: short stacking energy: -83.683 Base-Backbone interact. energy: 0.409 local terms energy: -102.504689 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -129.325182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.325182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.325182 (E_RNA) where: Base-Base interactions energy: -54.323 where: short stacking energy: -45.921 Base-Backbone interact. energy: -0.609 local terms energy: -74.393511 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -9.394 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: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -112.057674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.057674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.057674 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -34.759 Base-Backbone interact. energy: -0.117 local terms energy: -77.182486 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -118.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357036 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -39.035 Base-Backbone interact. energy: -0.088 local terms energy: -73.526600 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -386.297281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.297281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.297281 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.021 local terms energy: -118.337819 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -19.847 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -391.290828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.290828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290828 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.000 local terms energy: -128.838870 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -376.698677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.698677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.698677 (E_RNA) where: Base-Base interactions energy: -271.432 where: short stacking energy: -126.156 Base-Backbone interact. energy: 0.444 local terms energy: -105.710402 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -373.334307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.334307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.334307 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.008 local terms energy: -118.199178 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -320.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904072 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -89.936 Base-Backbone interact. energy: -1.977 local terms energy: -94.201476 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -302.032257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.032257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.032257 (E_RNA) where: Base-Base interactions energy: -192.301 where: short stacking energy: -81.918 Base-Backbone interact. energy: -1.166 local terms energy: -108.565882 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -297.481820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.481820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.481820 (E_RNA) where: Base-Base interactions energy: -198.739 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.259 local terms energy: -98.483933 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -137.029759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.029759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.029759 (E_RNA) where: Base-Base interactions energy: -61.537 where: short stacking energy: -39.943 Base-Backbone interact. energy: -0.253 local terms energy: -75.239477 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -131.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.605403 (E_RNA) where: Base-Base interactions energy: -57.145 where: short stacking energy: -49.388 Base-Backbone interact. energy: -0.080 local terms energy: -74.379617 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -116.211097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.211097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.211097 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -35.855 Base-Backbone interact. energy: -0.601 local terms energy: -73.330002 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -15.443 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -399.312105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.312105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.312105 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.000 local terms energy: -127.623695 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -386.947484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947484 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -123.034 Base-Backbone interact. energy: -1.043 local terms energy: -122.601139 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -376.635484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.635484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.635484 (E_RNA) where: Base-Base interactions energy: -255.675 where: short stacking energy: -109.243 Base-Backbone interact. energy: -1.171 local terms energy: -119.789265 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -352.944928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.944928 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.367 local terms energy: -110.683266 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -328.505923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.505923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505923 (E_RNA) where: Base-Base interactions energy: -227.512 where: short stacking energy: -90.092 Base-Backbone interact. energy: -0.136 local terms energy: -100.857897 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -309.811307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.811307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.811307 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.610 local terms energy: -109.076279 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.013 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -346.206091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.206091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206091 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -102.099 Base-Backbone interact. energy: -0.166 local terms energy: -112.797112 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -19.686 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -125.763671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.763671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.763671 (E_RNA) where: Base-Base interactions energy: -50.794 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.886 local terms energy: -74.083450 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: 6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -138.665665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.665665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.665665 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -39.633 Base-Backbone interact. energy: 0.157 local terms energy: -74.158657 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -138.012344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.012344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.012344 (E_RNA) where: Base-Base interactions energy: -56.841 where: short stacking energy: -26.402 Base-Backbone interact. energy: -0.491 local terms energy: -80.681102 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -395.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025493 (E_RNA) where: Base-Base interactions energy: -272.638 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.444 local terms energy: -121.943409 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -36.815 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: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -392.845258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.845258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845258 (E_RNA) where: Base-Base interactions energy: -264.449 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.004 local terms energy: -128.392542 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -376.785315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.785315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.785315 (E_RNA) where: Base-Base interactions energy: -259.645 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.069 local terms energy: -117.071607 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -10.968 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -322.945481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.945481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.945481 (E_RNA) where: Base-Base interactions energy: -215.876 where: short stacking energy: -87.443 Base-Backbone interact. energy: 1.974 local terms energy: -109.042743 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -354.489825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.489825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.489825 (E_RNA) where: Base-Base interactions energy: -235.331 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.359 local terms energy: -118.799903 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -31.761 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: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -360.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.669831 (E_RNA) where: Base-Base interactions energy: -244.651 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.634 local terms energy: -115.385411 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -304.200698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.200698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.200698 (E_RNA) where: Base-Base interactions energy: -207.497 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.454 local terms energy: -96.249396 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -115.414774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.414774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.414774 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -41.294 Base-Backbone interact. energy: 3.771 local terms energy: -71.114607 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -100.316967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.316967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.316967 (E_RNA) where: Base-Base interactions energy: -35.954 where: short stacking energy: -29.567 Base-Backbone interact. energy: 5.010 local terms energy: -69.372561 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -113.456536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.456536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.456536 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -33.926 Base-Backbone interact. energy: -0.129 local terms energy: -76.361777 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -15.914 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -397.511038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.511038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.511038 (E_RNA) where: Base-Base interactions energy: -275.218 where: short stacking energy: -122.996 Base-Backbone interact. energy: -1.035 local terms energy: -121.258660 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.080 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -385.769940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.769940 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.440 local terms energy: -120.721397 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -367.216927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.216927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.216927 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.842 local terms energy: -110.118398 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -327.399867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.399867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.399867 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -91.044 Base-Backbone interact. energy: 0.661 local terms energy: -115.978783 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -357.137749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.137749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.137749 (E_RNA) where: Base-Base interactions energy: -240.962 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.837 local terms energy: -115.339140 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -366.735952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735952 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -111.659 Base-Backbone interact. energy: -0.457 local terms energy: -112.008735 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -35.822 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -311.108322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.108322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.108322 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.605 local terms energy: -99.884358 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -114.092047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.092047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.092047 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -24.790 Base-Backbone interact. energy: -0.426 local terms energy: -80.321631 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -109.675563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.675563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.675563 (E_RNA) where: Base-Base interactions energy: -41.808 where: short stacking energy: -29.938 Base-Backbone interact. energy: 0.392 local terms energy: -68.259214 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -1.560 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -112.410322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410322 (E_RNA) where: Base-Base interactions energy: -44.554 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.598 local terms energy: -67.258855 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: 5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -389.256001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.256001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256001 (E_RNA) where: Base-Base interactions energy: -272.180 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.070 local terms energy: -117.006068 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -32.508 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -390.815609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.815609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.815609 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.015 local terms energy: -131.128290 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -36.313 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -373.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.757394 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -111.213 Base-Backbone interact. energy: -0.272 local terms energy: -118.695802 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.215 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -363.094865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.094865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.094865 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.006 local terms energy: -119.531251 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -318.188154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.188154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.188154 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.609 local terms energy: -104.498709 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -351.685258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.685258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.685258 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -106.705 Base-Backbone interact. energy: -0.009 local terms energy: -121.096657 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -254.862427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.862427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.862427 (E_RNA) where: Base-Base interactions energy: -163.617 where: short stacking energy: -70.607 Base-Backbone interact. energy: 0.367 local terms energy: -91.612248 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -113.387165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.387165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.387165 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -33.608 Base-Backbone interact. energy: -0.171 local terms energy: -72.137762 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -114.108481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108481 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -38.835 Base-Backbone interact. energy: -1.706 local terms energy: -63.524686 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -98.922273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.922273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.922273 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -23.457 Base-Backbone interact. energy: 1.212 local terms energy: -65.324897 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: 2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -394.557696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.557696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.557696 (E_RNA) where: Base-Base interactions energy: -268.269 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.020 local terms energy: -126.268211 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -381.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.043384 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -120.501 Base-Backbone interact. energy: -0.006 local terms energy: -120.881258 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.305 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: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -376.071172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.071172 (E_RNA) where: Base-Base interactions energy: -253.740 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.224 local terms energy: -122.106507 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -33.906 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -363.243102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.243102 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.609 local terms energy: -106.791336 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -352.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.980835 (E_RNA) where: Base-Base interactions energy: -246.482 where: short stacking energy: -112.957 Base-Backbone interact. energy: -1.031 local terms energy: -105.467434 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -322.051790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.051790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.051790 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.357 local terms energy: -103.424719 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -24.149 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -273.260276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.260276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.260276 (E_RNA) where: Base-Base interactions energy: -173.895 where: short stacking energy: -81.207 Base-Backbone interact. energy: -0.463 local terms energy: -98.901779 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.791 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -124.953476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.953476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.953476 (E_RNA) where: Base-Base interactions energy: -57.425 where: short stacking energy: -46.107 Base-Backbone interact. energy: 0.419 local terms energy: -67.947841 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -7.519 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -111.674089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.674089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.674089 (E_RNA) where: Base-Base interactions energy: -46.089 where: short stacking energy: -34.123 Base-Backbone interact. energy: 0.206 local terms energy: -65.790922 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -1.575 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -111.558154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558154 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -46.351 Base-Backbone interact. energy: -0.209 local terms energy: -61.320648 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -8.773 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -0.518 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: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -395.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695428 (E_RNA) where: Base-Base interactions energy: -270.492 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.288 local terms energy: -124.915264 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -384.647333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.647333 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.434 local terms energy: -124.050931 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -382.483745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.483745 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -115.303 Base-Backbone interact. energy: -1.605 local terms energy: -121.195122 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -377.843072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.843072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843072 (E_RNA) where: Base-Base interactions energy: -262.301 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.002 local terms energy: -115.539964 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -368.464653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.464653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464653 (E_RNA) where: Base-Base interactions energy: -243.998 where: short stacking energy: -103.830 Base-Backbone interact. energy: -0.568 local terms energy: -123.898414 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -322.978865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.978865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.978865 (E_RNA) where: Base-Base interactions energy: -217.960 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.264 local terms energy: -104.754250 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -251.063372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.063372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.063372 (E_RNA) where: Base-Base interactions energy: -151.379 where: short stacking energy: -62.497 Base-Backbone interact. energy: -1.692 local terms energy: -97.992494 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -118.637974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.637974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.637974 (E_RNA) where: Base-Base interactions energy: -42.903 where: short stacking energy: -42.903 Base-Backbone interact. energy: -0.194 local terms energy: -75.540461 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -146.982493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.982493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.982493 (E_RNA) where: Base-Base interactions energy: -89.110 where: short stacking energy: -44.018 Base-Backbone interact. energy: -0.529 local terms energy: -57.343379 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -126.544297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.544297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.544297 (E_RNA) where: Base-Base interactions energy: -60.949 where: short stacking energy: -29.091 Base-Backbone interact. energy: -0.481 local terms energy: -65.113463 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -0.886 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.925119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.925119 (E_RNA) where: Base-Base interactions energy: -269.735 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.216 local terms energy: -122.974325 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -376.259701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.259701 (E_RNA) where: Base-Base interactions energy: -255.963 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.006 local terms energy: -120.291290 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -36.962 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -385.538037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.538037 (E_RNA) where: Base-Base interactions energy: -270.384 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.845 local terms energy: -114.309214 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.699 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -373.269085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.269085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.269085 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -106.702 Base-Backbone interact. energy: -0.014 local terms energy: -121.712938 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -335.461978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.461978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.461978 (E_RNA) where: Base-Base interactions energy: -228.103 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.328 local terms energy: -107.030165 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -344.575602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.575602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.575602 (E_RNA) where: Base-Base interactions energy: -231.264 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.180 local terms energy: -113.131956 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -18.463 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: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -239.914959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.914959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.914959 (E_RNA) where: Base-Base interactions energy: -155.510 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.575 local terms energy: -83.830658 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -9.984 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -116.032086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.032086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.032086 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.138 local terms energy: -68.091845 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -110.689832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.689832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.689832 (E_RNA) where: Base-Base interactions energy: -40.898 where: short stacking energy: -40.898 Base-Backbone interact. energy: 0.508 local terms energy: -70.299705 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -156.021095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.021095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.021095 (E_RNA) where: Base-Base interactions energy: -81.351 where: short stacking energy: -37.406 Base-Backbone interact. energy: -1.008 local terms energy: -73.662008 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -387.413640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.413640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.413640 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.006 local terms energy: -120.173750 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.513 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: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -386.765562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.765562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.765562 (E_RNA) where: Base-Base interactions energy: -268.280 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.629 local terms energy: -117.857240 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.236 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: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -365.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.868202 (E_RNA) where: Base-Base interactions energy: -245.393 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.966 local terms energy: -119.509073 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -367.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.968745 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -111.588 Base-Backbone interact. energy: 0.177 local terms energy: -121.074423 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.770 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -330.033430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.033430 (E_RNA) where: Base-Base interactions energy: -215.923 where: short stacking energy: -92.664 Base-Backbone interact. energy: -0.061 local terms energy: -114.049175 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.594 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -335.138404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138404 (E_RNA) where: Base-Base interactions energy: -225.700 where: short stacking energy: -93.609 Base-Backbone interact. energy: -0.399 local terms energy: -109.039434 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.255 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -209.658710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.658710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.658710 (E_RNA) where: Base-Base interactions energy: -131.453 where: short stacking energy: -61.604 Base-Backbone interact. energy: -0.500 local terms energy: -77.705631 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -115.938623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.938623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.938623 (E_RNA) where: Base-Base interactions energy: -54.791 where: short stacking energy: -34.676 Base-Backbone interact. energy: 0.914 local terms energy: -62.061725 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: 4.946 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -111.789031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.789031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.789031 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -44.323 Base-Backbone interact. energy: -0.086 local terms energy: -67.380240 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -10.033 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -180.486347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.486347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.486347 (E_RNA) where: Base-Base interactions energy: -104.714 where: short stacking energy: -39.426 Base-Backbone interact. energy: -0.336 local terms energy: -75.435824 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -399.170376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.170376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.170376 (E_RNA) where: Base-Base interactions energy: -276.148 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.009 local terms energy: -123.013003 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -388.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.901656 (E_RNA) where: Base-Base interactions energy: -255.875 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.568 local terms energy: -132.458650 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -38.929 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -389.087081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.087081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087081 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.166 local terms energy: -128.125440 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -369.026514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.026514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.026514 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.179 local terms energy: -121.504129 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -361.103769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.103769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.103769 (E_RNA) where: Base-Base interactions energy: -244.798 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.010 local terms energy: -116.296015 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -316.695556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.695556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.695556 (E_RNA) where: Base-Base interactions energy: -211.988 where: short stacking energy: -90.364 Base-Backbone interact. energy: -0.084 local terms energy: -104.623195 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -208.125938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.125938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.125938 (E_RNA) where: Base-Base interactions energy: -129.782 where: short stacking energy: -65.669 Base-Backbone interact. energy: -0.862 local terms energy: -77.481770 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -10.974 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -114.404897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.404897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.404897 (E_RNA) where: Base-Base interactions energy: -49.389 where: short stacking energy: -40.948 Base-Backbone interact. energy: -0.257 local terms energy: -64.759753 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -197.839261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.839261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839261 (E_RNA) where: Base-Base interactions energy: -117.827 where: short stacking energy: -52.762 Base-Backbone interact. energy: -0.116 local terms energy: -79.896208 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -96.887160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.887160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.887160 (E_RNA) where: Base-Base interactions energy: -32.633 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.226 local terms energy: -64.028901 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -390.648332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.648332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.648332 (E_RNA) where: Base-Base interactions energy: -266.836 where: short stacking energy: -118.333 Base-Backbone interact. energy: 0.367 local terms energy: -124.179752 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -35.829 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -385.898820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.898820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.898820 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -123.135 Base-Backbone interact. energy: -1.439 local terms energy: -125.342691 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -379.234724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.234724 (E_RNA) where: Base-Base interactions energy: -253.266 where: short stacking energy: -114.467 Base-Backbone interact. energy: 0.168 local terms energy: -126.137042 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -366.227335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.227335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.227335 (E_RNA) where: Base-Base interactions energy: -248.027 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.219 local terms energy: -117.981378 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -367.843492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.843492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843492 (E_RNA) where: Base-Base interactions energy: -250.017 where: short stacking energy: -107.938 Base-Backbone interact. energy: -1.622 local terms energy: -116.205173 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -36.612 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -311.737233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.737233 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -84.917 Base-Backbone interact. energy: -0.056 local terms energy: -98.531009 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -232.297600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.297600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.297600 (E_RNA) where: Base-Base interactions energy: -155.831 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.242 local terms energy: -76.223828 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -12.710 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -237.060635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.060635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.060635 (E_RNA) where: Base-Base interactions energy: -144.078 where: short stacking energy: -67.438 Base-Backbone interact. energy: -1.527 local terms energy: -91.455153 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -119.171889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.171889 (E_RNA) where: Base-Base interactions energy: -44.170 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.306 local terms energy: -74.696193 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -104.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.713884 (E_RNA) where: Base-Base interactions energy: -35.755 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.122 local terms energy: -68.836591 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -379.183763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.183763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.183763 (E_RNA) where: Base-Base interactions energy: -253.071 where: short stacking energy: -113.124 Base-Backbone interact. energy: -1.148 local terms energy: -124.964373 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -393.317025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.317025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317025 (E_RNA) where: Base-Base interactions energy: -264.755 where: short stacking energy: -118.879 Base-Backbone interact. energy: -0.159 local terms energy: -128.402573 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -375.065016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.065016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.065016 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.012 local terms energy: -118.213212 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -373.101883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.101883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.101883 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.422 local terms energy: -116.410833 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -366.003625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.003625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.003625 (E_RNA) where: Base-Base interactions energy: -243.770 where: short stacking energy: -112.262 Base-Backbone interact. energy: 0.020 local terms energy: -122.253528 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -302.945647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.945647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.945647 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.174 local terms energy: -95.647486 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -22.394 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: 436 Temperature: 1.200000 Total energy: -216.380805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.380805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.380805 (E_RNA) where: Base-Base interactions energy: -131.890 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.251 local terms energy: -84.239237 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -13.843 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -261.732632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.732632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732632 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.420 local terms energy: -101.918002 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -105.658909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.658909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.658909 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.434 local terms energy: -65.119911 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -110.106858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.106858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.106858 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -20.073 Base-Backbone interact. energy: -1.221 local terms energy: -66.757896 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: 0.278 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.739362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.739362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.739362 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.888 local terms energy: -128.138756 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -382.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.384919 (E_RNA) where: Base-Base interactions energy: -258.973 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.012 local terms energy: -123.399855 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -33.547 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -378.567365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.567365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.567365 (E_RNA) where: Base-Base interactions energy: -255.568 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.214 local terms energy: -122.785944 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -352.402152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.402152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.402152 (E_RNA) where: Base-Base interactions energy: -250.243 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.022 local terms energy: -102.136721 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.742 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -362.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.719557 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -109.008 Base-Backbone interact. energy: -1.154 local terms energy: -114.513367 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -14.860 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -317.038043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.038043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.038043 (E_RNA) where: Base-Base interactions energy: -217.545 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.931 local terms energy: -98.561578 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -21.150 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: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -222.769599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.769599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769599 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.532 local terms energy: -78.487840 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -271.498373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498373 (E_RNA) where: Base-Base interactions energy: -174.879 where: short stacking energy: -76.637 Base-Backbone interact. energy: -0.331 local terms energy: -96.288258 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -19.535 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: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -111.115682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.115682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.115682 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.677 local terms energy: -56.385484 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: 4.497 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -104.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.322098 (E_RNA) where: Base-Base interactions energy: -34.547 where: short stacking energy: -23.593 Base-Backbone interact. energy: -0.208 local terms energy: -69.566819 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -391.748911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.748911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748911 (E_RNA) where: Base-Base interactions energy: -264.296 where: short stacking energy: -121.853 Base-Backbone interact. energy: 0.684 local terms energy: -128.137008 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -377.261079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.261079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.261079 (E_RNA) where: Base-Base interactions energy: -255.323 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.946 local terms energy: -120.992733 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -376.880921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880921 (E_RNA) where: Base-Base interactions energy: -257.523 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.825 local terms energy: -118.533304 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -372.140648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.140648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.140648 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.014 local terms energy: -109.544103 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -360.665816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.665816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.665816 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.038 local terms energy: -116.319266 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -319.370373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.370373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.370373 (E_RNA) where: Base-Base interactions energy: -215.700 where: short stacking energy: -83.466 Base-Backbone interact. energy: 0.747 local terms energy: -104.417173 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -294.263249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.263249 (E_RNA) where: Base-Base interactions energy: -190.630 where: short stacking energy: -77.165 Base-Backbone interact. energy: 0.004 local terms energy: -103.637485 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -216.762991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.762991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.762991 (E_RNA) where: Base-Base interactions energy: -125.486 where: short stacking energy: -58.738 Base-Backbone interact. energy: -0.674 local terms energy: -90.603082 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -12.317 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -107.160222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.160222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.160222 (E_RNA) where: Base-Base interactions energy: -35.779 where: short stacking energy: -24.537 Base-Backbone interact. energy: -0.290 local terms energy: -71.090673 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -8.885 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -107.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995396 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -42.664 Base-Backbone interact. energy: 0.495 local terms energy: -65.159520 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -389.082693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.082693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082693 (E_RNA) where: Base-Base interactions energy: -257.286 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.826 local terms energy: -130.971353 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -37.732 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: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -386.909890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.909890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.909890 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -112.732 Base-Backbone interact. energy: -1.017 local terms energy: -127.117328 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -375.587383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.587383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.587383 (E_RNA) where: Base-Base interactions energy: -248.688 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.034 local terms energy: -126.865428 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -369.792088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.792088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.792088 (E_RNA) where: Base-Base interactions energy: -255.659 where: short stacking energy: -109.841 Base-Backbone interact. energy: 0.766 local terms energy: -114.898707 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -34.317 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -366.017770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.017770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.017770 (E_RNA) where: Base-Base interactions energy: -247.462 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.085 local terms energy: -118.470130 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -307.974813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.974813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.974813 (E_RNA) where: Base-Base interactions energy: -203.350 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.164 local terms energy: -104.460681 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -318.792121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.792121 (E_RNA) where: Base-Base interactions energy: -210.426 where: short stacking energy: -93.533 Base-Backbone interact. energy: -1.094 local terms energy: -107.272847 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -213.143595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.143595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.143595 (E_RNA) where: Base-Base interactions energy: -121.767 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.108 local terms energy: -91.268564 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -11.357 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -123.166390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.166390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.166390 (E_RNA) where: Base-Base interactions energy: -53.952 where: short stacking energy: -27.325 Base-Backbone interact. energy: -0.253 local terms energy: -68.962149 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -119.907333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.907333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.907333 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.439 local terms energy: -66.324524 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -380.108946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.108946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.108946 (E_RNA) where: Base-Base interactions energy: -258.838 where: short stacking energy: -115.167 Base-Backbone interact. energy: 0.212 local terms energy: -121.483140 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.859 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -383.652053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.652053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.652053 (E_RNA) where: Base-Base interactions energy: -260.611 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.413 local terms energy: -122.627546 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -379.234635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.234635 (E_RNA) where: Base-Base interactions energy: -253.682 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.001 local terms energy: -125.551028 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -364.969274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.969274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.969274 (E_RNA) where: Base-Base interactions energy: -253.370 where: short stacking energy: -110.870 Base-Backbone interact. energy: -0.012 local terms energy: -111.587305 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -368.464163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.464163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464163 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.003 local terms energy: -124.500252 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -306.516518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.516518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.516518 (E_RNA) where: Base-Base interactions energy: -213.161 where: short stacking energy: -86.815 Base-Backbone interact. energy: 0.716 local terms energy: -94.071521 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -243.575956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.575956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.575956 (E_RNA) where: Base-Base interactions energy: -156.852 where: short stacking energy: -75.534 Base-Backbone interact. energy: 0.250 local terms energy: -86.973584 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -18.591 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -309.213024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213024 (E_RNA) where: Base-Base interactions energy: -209.939 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.006 local terms energy: -99.268014 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -116.916487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.916487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.916487 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -31.348 Base-Backbone interact. energy: 3.169 local terms energy: -85.504820 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -8.213 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: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -104.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.424780 (E_RNA) where: Base-Base interactions energy: -44.155 where: short stacking energy: -33.224 Base-Backbone interact. energy: 0.727 local terms energy: -60.996701 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -391.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.616224 (E_RNA) where: Base-Base interactions energy: -275.141 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.329 local terms energy: -116.145593 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -11.722 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -384.070684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.070684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.070684 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.120 local terms energy: -120.806292 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -377.991810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.991810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.991810 (E_RNA) where: Base-Base interactions energy: -255.448 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.594 local terms energy: -121.949831 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.691 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -376.000802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.000802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.000802 (E_RNA) where: Base-Base interactions energy: -268.147 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.119 local terms energy: -107.734938 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -362.973618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.973618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.973618 (E_RNA) where: Base-Base interactions energy: -250.404 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.191 local terms energy: -112.378936 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -313.879114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.879114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.879114 (E_RNA) where: Base-Base interactions energy: -212.812 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.494 local terms energy: -100.572986 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -293.757510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.757510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.757510 (E_RNA) where: Base-Base interactions energy: -187.628 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.087 local terms energy: -106.042480 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -27.836 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -293.409558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.409558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.409558 (E_RNA) where: Base-Base interactions energy: -200.274 where: short stacking energy: -74.814 Base-Backbone interact. energy: 0.023 local terms energy: -93.159111 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -19.758 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -116.864774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.864774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.864774 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -37.095 Base-Backbone interact. energy: -2.316 local terms energy: -75.366182 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -16.017 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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -114.972963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.972963 (E_RNA) where: Base-Base interactions energy: -40.744 where: short stacking energy: -40.698 Base-Backbone interact. energy: 2.129 local terms energy: -76.357699 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -393.704626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704626 (E_RNA) where: Base-Base interactions energy: -263.977 where: short stacking energy: -118.156 Base-Backbone interact. energy: -1.557 local terms energy: -128.170254 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -386.166998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.166998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.166998 (E_RNA) where: Base-Base interactions energy: -263.695 where: short stacking energy: -115.488 Base-Backbone interact. energy: -0.027 local terms energy: -122.445201 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -381.225722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.225722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.225722 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.298 local terms energy: -116.313700 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -36.307 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -366.800008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.800008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800008 (E_RNA) where: Base-Base interactions energy: -243.443 where: short stacking energy: -108.199 Base-Backbone interact. energy: 0.292 local terms energy: -123.649314 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.474 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -365.442102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.442102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442102 (E_RNA) where: Base-Base interactions energy: -244.316 where: short stacking energy: -102.742 Base-Backbone interact. energy: -0.096 local terms energy: -121.029894 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -303.397362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.397362 (E_RNA) where: Base-Base interactions energy: -200.962 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.155 local terms energy: -102.280587 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -322.675192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.675192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.675192 (E_RNA) where: Base-Base interactions energy: -215.333 where: short stacking energy: -90.500 Base-Backbone interact. energy: 0.188 local terms energy: -107.530529 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -304.437430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.437430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.437430 (E_RNA) where: Base-Base interactions energy: -199.160 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.002 local terms energy: -105.274635 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -124.808774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.808774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.808774 (E_RNA) where: Base-Base interactions energy: -44.614 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.191 local terms energy: -80.003566 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -5.999 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -111.039817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039817 (E_RNA) where: Base-Base interactions energy: -41.207 where: short stacking energy: -41.207 Base-Backbone interact. energy: 0.911 local terms energy: -70.744243 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -402.049687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.049687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.049687 (E_RNA) where: Base-Base interactions energy: -276.494 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.026 local terms energy: -125.529643 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.799 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -385.715168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.715168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.715168 (E_RNA) where: Base-Base interactions energy: -257.212 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.011 local terms energy: -128.491866 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -378.687995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.687995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687995 (E_RNA) where: Base-Base interactions energy: -252.241 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.013 local terms energy: -126.434402 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.404 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -372.422478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.422478 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -113.885 Base-Backbone interact. energy: -0.534 local terms energy: -126.955315 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -349.618074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.618074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618074 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.023 local terms energy: -110.941875 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -359.779262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.779262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.779262 (E_RNA) where: Base-Base interactions energy: -241.266 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.056 local terms energy: -118.457296 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -321.100931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.100931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.100931 (E_RNA) where: Base-Base interactions energy: -217.678 where: short stacking energy: -93.402 Base-Backbone interact. energy: 0.222 local terms energy: -103.644982 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -17.500 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -305.208365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.208365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.208365 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.232 local terms energy: -97.348160 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -119.763912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.763912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.763912 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.127 local terms energy: -80.223138 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -96.517039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.517039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.517039 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -17.469 Base-Backbone interact. energy: -0.177 local terms energy: -64.088954 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: 6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -395.820196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.820196 (E_RNA) where: Base-Base interactions energy: -270.625 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.020 local terms energy: -125.175376 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.054 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -383.483869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.483869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483869 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -119.472 Base-Backbone interact. energy: -0.654 local terms energy: -126.901220 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -21.816 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -381.716518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716518 (E_RNA) where: Base-Base interactions energy: -264.264 where: short stacking energy: -116.219 Base-Backbone interact. energy: 0.119 local terms energy: -117.571562 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -31.911 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -368.698754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.698754 (E_RNA) where: Base-Base interactions energy: -251.425 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.178 local terms energy: -117.095101 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -341.363757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.363757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.363757 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.610 local terms energy: -115.919932 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -18.516 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -344.915897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.915897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.915897 (E_RNA) where: Base-Base interactions energy: -235.189 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.965 local terms energy: -108.761212 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -316.201120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.201120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.201120 (E_RNA) where: Base-Base interactions energy: -216.303 where: short stacking energy: -89.459 Base-Backbone interact. energy: 0.479 local terms energy: -100.377076 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -299.099611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.099611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.099611 (E_RNA) where: Base-Base interactions energy: -202.865 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.110 local terms energy: -96.124903 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -127.807283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.807283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.807283 (E_RNA) where: Base-Base interactions energy: -44.778 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.366 local terms energy: -82.662711 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -1.059 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -99.226676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.226676 (E_RNA) where: Base-Base interactions energy: -25.855 where: short stacking energy: -20.347 Base-Backbone interact. energy: -0.381 local terms energy: -72.991008 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -2.877 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: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -395.152081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152081 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.838 local terms energy: -121.634939 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -381.714335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714335 (E_RNA) where: Base-Base interactions energy: -247.641 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.002 local terms energy: -134.071586 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -34.195 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -382.669392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.669392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.669392 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.077 local terms energy: -126.514635 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -378.673049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.673049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.673049 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.017 local terms energy: -118.192815 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -360.657536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.657536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.657536 (E_RNA) where: Base-Base interactions energy: -241.116 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.327 local terms energy: -119.214007 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.527 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -356.677840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.677840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677840 (E_RNA) where: Base-Base interactions energy: -243.179 where: short stacking energy: -115.819 Base-Backbone interact. energy: -1.202 local terms energy: -112.296995 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -17.724 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -300.012011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.012011 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -80.058 Base-Backbone interact. energy: 0.990 local terms energy: -91.569732 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -320.212012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.212012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.212012 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -91.552 Base-Backbone interact. energy: -1.153 local terms energy: -106.720320 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -119.013336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.013336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.013336 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -40.275 Base-Backbone interact. energy: 0.039 local terms energy: -70.115207 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -109.234469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.234469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.234469 (E_RNA) where: Base-Base interactions energy: -40.267 where: short stacking energy: -38.737 Base-Backbone interact. energy: -1.307 local terms energy: -67.660749 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -389.584926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584926 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.002 local terms energy: -126.703398 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -385.189047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.189047 (E_RNA) where: Base-Base interactions energy: -265.933 where: short stacking energy: -121.311 Base-Backbone interact. energy: 0.480 local terms energy: -119.735358 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -36.346 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -378.565515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.565515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.565515 (E_RNA) where: Base-Base interactions energy: -252.784 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.920 local terms energy: -124.861509 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -370.973614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.973614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973614 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.528 local terms energy: -116.310503 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -367.042302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042302 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -112.564 Base-Backbone interact. energy: 0.707 local terms energy: -114.300114 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -340.669930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669930 (E_RNA) where: Base-Base interactions energy: -225.234 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.177 local terms energy: -115.259391 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -317.926617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.926617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.926617 (E_RNA) where: Base-Base interactions energy: -212.229 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.143 local terms energy: -105.554260 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -305.983975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.983975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.983975 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -94.747 Base-Backbone interact. energy: 0.042 local terms energy: -90.840905 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -130.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.544765 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -42.378 Base-Backbone interact. energy: -1.109 local terms energy: -76.686038 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -109.266114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.266114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.266114 (E_RNA) where: Base-Base interactions energy: -28.776 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.260 local terms energy: -80.230007 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -0.864 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -400.362483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.362483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.362483 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.248 local terms energy: -125.002859 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -388.189133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189133 (E_RNA) where: Base-Base interactions energy: -264.189 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.036 local terms energy: -123.963547 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -372.057709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.057709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.057709 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.004 local terms energy: -115.685010 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -365.749609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.749609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.749609 (E_RNA) where: Base-Base interactions energy: -244.958 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.016 local terms energy: -120.775676 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -371.604498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.604498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.604498 (E_RNA) where: Base-Base interactions energy: -251.163 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.048 local terms energy: -120.393071 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -336.729803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.729803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.729803 (E_RNA) where: Base-Base interactions energy: -237.467 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.016 local terms energy: -99.246902 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -343.787874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.787874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.787874 (E_RNA) where: Base-Base interactions energy: -228.361 where: short stacking energy: -111.182 Base-Backbone interact. energy: 0.766 local terms energy: -116.192817 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -314.491607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.491607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491607 (E_RNA) where: Base-Base interactions energy: -222.812 where: short stacking energy: -88.094 Base-Backbone interact. energy: 0.126 local terms energy: -91.805620 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -120.974270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.974270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974270 (E_RNA) where: Base-Base interactions energy: -43.223 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.026 local terms energy: -77.725216 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -103.747824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.747824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.747824 (E_RNA) where: Base-Base interactions energy: -34.402 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.261 local terms energy: -69.084663 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -401.768620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.768620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.768620 (E_RNA) where: Base-Base interactions energy: -274.491 where: short stacking energy: -127.151 Base-Backbone interact. energy: 0.531 local terms energy: -127.808962 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -378.502536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502536 (E_RNA) where: Base-Base interactions energy: -258.470 where: short stacking energy: -120.014 Base-Backbone interact. energy: -1.386 local terms energy: -118.646856 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -20.754 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -391.551959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551959 (E_RNA) where: Base-Base interactions energy: -264.584 where: short stacking energy: -117.881 Base-Backbone interact. energy: 0.081 local terms energy: -127.048397 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -368.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.459277 (E_RNA) where: Base-Base interactions energy: -249.480 where: short stacking energy: -104.691 Base-Backbone interact. energy: -0.305 local terms energy: -118.673795 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -365.251074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.251074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.251074 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.591 local terms energy: -115.622229 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -316.550795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.550795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.550795 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.656 local terms energy: -103.062411 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -18.732 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -338.378390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.378390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.378390 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.082 local terms energy: -108.320058 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -28.377 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -286.287187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.287187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.287187 (E_RNA) where: Base-Base interactions energy: -183.612 where: short stacking energy: -75.515 Base-Backbone interact. energy: -0.303 local terms energy: -102.371522 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -108.170354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.170354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.170354 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -31.530 Base-Backbone interact. energy: 0.054 local terms energy: -76.650744 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -101.516166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.516166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.516166 (E_RNA) where: Base-Base interactions energy: -39.263 where: short stacking energy: -38.954 Base-Backbone interact. energy: 0.058 local terms energy: -62.311356 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -387.303813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303813 (E_RNA) where: Base-Base interactions energy: -261.209 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.005 local terms energy: -126.089612 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -33.655 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -374.279335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.279335 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.494 local terms energy: -121.996468 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -18.982 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -389.909090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.909090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.909090 (E_RNA) where: Base-Base interactions energy: -262.546 where: short stacking energy: -114.696 Base-Backbone interact. energy: -2.318 local terms energy: -125.045099 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.338 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -374.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.864992 (E_RNA) where: Base-Base interactions energy: -258.512 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.249 local terms energy: -116.104073 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -363.377414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.377414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.377414 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -113.756 Base-Backbone interact. energy: 1.719 local terms energy: -124.126635 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.964 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -326.281334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.281334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.281334 (E_RNA) where: Base-Base interactions energy: -219.646 where: short stacking energy: -98.070 Base-Backbone interact. energy: -1.146 local terms energy: -105.490079 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -326.947084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.947084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.947084 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -105.035 Base-Backbone interact. energy: -0.163 local terms energy: -102.148435 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -285.462764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.462764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.462764 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -79.663 Base-Backbone interact. energy: -0.219 local terms energy: -90.617327 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -13.268 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: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -108.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.007026 (E_RNA) where: Base-Base interactions energy: -33.344 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.087 local terms energy: -74.575588 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -4.424 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -101.324373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.324373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.324373 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -28.403 Base-Backbone interact. energy: -0.377 local terms energy: -61.970837 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -5.697 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -396.603062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.603062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603062 (E_RNA) where: Base-Base interactions energy: -267.094 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.326 local terms energy: -129.183247 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -389.242482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.242482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.242482 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.673 local terms energy: -127.337801 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -377.437163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.437163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.437163 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.228 local terms energy: -120.730424 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -14.686 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -371.543828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543828 (E_RNA) where: Base-Base interactions energy: -249.535 where: short stacking energy: -121.135 Base-Backbone interact. energy: -0.036 local terms energy: -121.972972 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -368.850686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.850686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.850686 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.067 local terms energy: -116.072444 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -309.987123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.987123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.987123 (E_RNA) where: Base-Base interactions energy: -215.396 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.078 local terms energy: -94.512960 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.452 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -314.117099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.117099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.117099 (E_RNA) where: Base-Base interactions energy: -209.377 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.252 local terms energy: -104.488835 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -310.884182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884182 (E_RNA) where: Base-Base interactions energy: -199.416 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.637 local terms energy: -110.830961 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -28.536 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -129.358587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.358587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.358587 (E_RNA) where: Base-Base interactions energy: -53.630 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.174 local terms energy: -75.554008 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -115.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.705092 (E_RNA) where: Base-Base interactions energy: -46.802 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.018 local terms energy: -68.884791 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -1.299 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -394.146181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.146181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.146181 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.016 local terms energy: -128.557198 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -383.118671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.118671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.118671 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.047 local terms energy: -129.288632 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -388.184333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.184333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184333 (E_RNA) where: Base-Base interactions energy: -267.768 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.617 local terms energy: -119.799135 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.345 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -363.838816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.838816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.838816 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.098 local terms energy: -121.502149 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -349.872735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.872735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.872735 (E_RNA) where: Base-Base interactions energy: -237.690 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.737 local terms energy: -111.445138 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.026 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -300.984055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.984055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.984055 (E_RNA) where: Base-Base interactions energy: -199.209 where: short stacking energy: -81.240 Base-Backbone interact. energy: -0.112 local terms energy: -101.662734 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -306.050451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.050451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050451 (E_RNA) where: Base-Base interactions energy: -205.606 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.079 local terms energy: -100.365467 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -24.421 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -302.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.797292 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -90.546 Base-Backbone interact. energy: 0.916 local terms energy: -104.519820 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -27.885 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -119.390575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.390575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.390575 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -42.900 Base-Backbone interact. energy: 0.203 local terms energy: -76.693739 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -10.270 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -108.367521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.367521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.367521 (E_RNA) where: Base-Base interactions energy: -40.760 where: short stacking energy: -40.724 Base-Backbone interact. energy: -0.101 local terms energy: -67.506911 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -10.633 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -393.803441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.803441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.803441 (E_RNA) where: Base-Base interactions energy: -269.802 where: short stacking energy: -126.392 Base-Backbone interact. energy: -0.185 local terms energy: -123.815477 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -390.341833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341833 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.617 local terms energy: -132.388175 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.286814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.286814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286814 (E_RNA) where: Base-Base interactions energy: -255.490 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.026 local terms energy: -127.770813 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -361.222356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.222356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.222356 (E_RNA) where: Base-Base interactions energy: -249.023 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.981 local terms energy: -111.218521 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -359.342014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342014 (E_RNA) where: Base-Base interactions energy: -250.805 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.114 local terms energy: -108.422848 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -313.728626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.728626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.728626 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -86.606 Base-Backbone interact. energy: -1.354 local terms energy: -100.308895 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -21.660 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: 452 Temperature: 1.200000 Total energy: -311.363377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.363377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.363377 (E_RNA) where: Base-Base interactions energy: -202.876 where: short stacking energy: -90.474 Base-Backbone interact. energy: -0.060 local terms energy: -108.426584 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -27.815 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -299.943252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.943252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.943252 (E_RNA) where: Base-Base interactions energy: -209.858 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.875 local terms energy: -89.209644 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -113.265955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.265955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.265955 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -39.636 Base-Backbone interact. energy: -0.195 local terms energy: -73.434489 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -100.961050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.961050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.961050 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.856 local terms energy: -56.731447 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -393.936260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.936260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.936260 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.658 local terms energy: -127.893117 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -393.668212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.668212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.668212 (E_RNA) where: Base-Base interactions energy: -266.775 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.000 local terms energy: -126.892728 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -39.059 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -380.837932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.837932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.837932 (E_RNA) where: Base-Base interactions energy: -260.294 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.377 local terms energy: -120.167186 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -368.316218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.316218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.316218 (E_RNA) where: Base-Base interactions energy: -252.669 where: short stacking energy: -111.785 Base-Backbone interact. energy: 0.798 local terms energy: -116.445664 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -363.775845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.775845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.775845 (E_RNA) where: Base-Base interactions energy: -242.919 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.158 local terms energy: -120.699506 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -316.798184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.798184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.798184 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.555 local terms energy: -97.073842 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -9.388 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -285.854610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.854610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.854610 (E_RNA) where: Base-Base interactions energy: -198.848 where: short stacking energy: -83.353 Base-Backbone interact. energy: -1.148 local terms energy: -85.858380 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -298.465133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.465133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.465133 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -79.584 Base-Backbone interact. energy: -1.861 local terms energy: -97.834659 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -135.727934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.727934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.727934 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -33.612 Base-Backbone interact. energy: -1.136 local terms energy: -71.708433 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -95.314515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.314515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.314515 (E_RNA) where: Base-Base interactions energy: -32.153 where: short stacking energy: -18.241 Base-Backbone interact. energy: -0.424 local terms energy: -62.737006 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.319 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -386.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.315877 (E_RNA) where: Base-Base interactions energy: -274.001 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.576 local terms energy: -111.738229 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -375.990385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.990385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.990385 (E_RNA) where: Base-Base interactions energy: -265.612 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.143 local terms energy: -110.234824 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -388.844183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.844183 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.002 local terms energy: -127.407431 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -364.786154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.786154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.786154 (E_RNA) where: Base-Base interactions energy: -244.994 where: short stacking energy: -107.996 Base-Backbone interact. energy: -0.004 local terms energy: -119.788116 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -362.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.258530 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.007 local terms energy: -111.529604 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -13.909 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -328.686354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.686354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686354 (E_RNA) where: Base-Base interactions energy: -218.861 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.613 local terms energy: -109.211522 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.427 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -306.420908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.420908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.420908 (E_RNA) where: Base-Base interactions energy: -211.796 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.688 local terms energy: -93.936592 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -274.236487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.236487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.236487 (E_RNA) where: Base-Base interactions energy: -183.066 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.231 local terms energy: -90.940226 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -109.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533264 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.874 local terms energy: -64.859304 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 3.601 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: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -103.118197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.118197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.118197 (E_RNA) where: Base-Base interactions energy: -36.104 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.735 local terms energy: -66.278907 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: 1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -396.043707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.043707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043707 (E_RNA) where: Base-Base interactions energy: -273.040 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.268 local terms energy: -122.735684 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -38.094 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -388.932620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.932620 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.456 local terms energy: -124.414470 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -383.729549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729549 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -124.127 Base-Backbone interact. energy: -0.018 local terms energy: -119.945501 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -367.869683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.869683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.869683 (E_RNA) where: Base-Base interactions energy: -254.699 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.095 local terms energy: -113.075852 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -29.028 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -363.690110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.690110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.690110 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.390 local terms energy: -115.785404 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -319.711514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711514 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.247 local terms energy: -94.861705 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -322.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.332860 (E_RNA) where: Base-Base interactions energy: -213.026 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.047 local terms energy: -109.259415 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -28.799 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -266.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.638031 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.249 local terms energy: -99.316256 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -14.185 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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -133.033861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.033861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.033861 (E_RNA) where: Base-Base interactions energy: -48.384 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.132 local terms energy: -84.517686 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -10.864 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: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -103.931635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.931635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.931635 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.953 local terms energy: -59.617695 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -394.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.597141 (E_RNA) where: Base-Base interactions energy: -270.745 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.010 local terms energy: -123.842712 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.485 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -386.724186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.724186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724186 (E_RNA) where: Base-Base interactions energy: -265.059 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.467 local terms energy: -121.198821 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -20.514 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -381.595616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.595616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.595616 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.113 local terms energy: -121.388631 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -367.231285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.231285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.231285 (E_RNA) where: Base-Base interactions energy: -253.076 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.003 local terms energy: -114.151884 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -322.883786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.883786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.883786 (E_RNA) where: Base-Base interactions energy: -225.563 where: short stacking energy: -95.626 Base-Backbone interact. energy: 2.431 local terms energy: -99.752256 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -343.662297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.662297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.662297 (E_RNA) where: Base-Base interactions energy: -234.291 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.355 local terms energy: -109.015954 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -309.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.778559 (E_RNA) where: Base-Base interactions energy: -201.861 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.103 local terms energy: -107.814849 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -280.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754759 (E_RNA) where: Base-Base interactions energy: -193.286 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.505 local terms energy: -86.963927 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -18.731 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -132.641797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641797 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -45.840 Base-Backbone interact. energy: 2.087 local terms energy: -68.054801 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -9.214 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -103.538279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.538279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.538279 (E_RNA) where: Base-Base interactions energy: -35.592 where: short stacking energy: -35.872 Base-Backbone interact. energy: -0.022 local terms energy: -67.924790 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -392.442626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.442626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.442626 (E_RNA) where: Base-Base interactions energy: -270.849 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.200 local terms energy: -121.393307 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -386.136530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.136530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.136530 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -121.694 Base-Backbone interact. energy: -0.076 local terms energy: -123.510823 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -38.859 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -383.146210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.146210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.146210 (E_RNA) where: Base-Base interactions energy: -261.700 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.040 local terms energy: -121.406683 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -372.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752631 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -111.749 Base-Backbone interact. energy: -0.106 local terms energy: -119.871609 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -32.318 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: 457 Temperature: 1.100000 Total energy: -327.106431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.106431 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -95.850 Base-Backbone interact. energy: 0.809 local terms energy: -105.711607 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -356.711778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711778 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -105.304 Base-Backbone interact. energy: -0.310 local terms energy: -119.084440 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -299.543041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.543041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.543041 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -93.260 Base-Backbone interact. energy: 2.233 local terms energy: -99.894773 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -246.485587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.485587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.485587 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.251 local terms energy: -87.511645 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -15.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -114.344077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.344077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.344077 (E_RNA) where: Base-Base interactions energy: -45.598 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.124 local terms energy: -68.621251 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -118.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.241351 (E_RNA) where: Base-Base interactions energy: -55.837 where: short stacking energy: -46.935 Base-Backbone interact. energy: -0.170 local terms energy: -62.234115 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -6.841 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -390.885250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.885250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885250 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.203 local terms energy: -123.426786 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -390.408397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.408397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.408397 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -115.066 Base-Backbone interact. energy: 0.309 local terms energy: -126.617005 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -376.027523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.027523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027523 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.218 local terms energy: -121.494728 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -34.154 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: 458 Temperature: 1.050000 Total energy: -375.394469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.394469 (E_RNA) where: Base-Base interactions energy: -254.082 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.256 local terms energy: -121.055981 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.962 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -323.600600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.600600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.600600 (E_RNA) where: Base-Base interactions energy: -221.544 where: short stacking energy: -87.945 Base-Backbone interact. energy: -0.270 local terms energy: -101.786776 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -345.234015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.234015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.234015 (E_RNA) where: Base-Base interactions energy: -238.556 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.120 local terms energy: -106.558326 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -298.737050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.737050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.737050 (E_RNA) where: Base-Base interactions energy: -197.808 where: short stacking energy: -90.217 Base-Backbone interact. energy: -0.103 local terms energy: -100.826723 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -23.932 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: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -249.399136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.399136 (E_RNA) where: Base-Base interactions energy: -164.877 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.775 local terms energy: -83.747028 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -112.611355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.611355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.611355 (E_RNA) where: Base-Base interactions energy: -42.129 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.293 local terms energy: -70.189362 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -109.088178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.088178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.088178 (E_RNA) where: Base-Base interactions energy: -39.584 where: short stacking energy: -36.438 Base-Backbone interact. energy: -0.013 local terms energy: -69.490613 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -390.737251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.737251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737251 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -119.666 Base-Backbone interact. energy: -0.898 local terms energy: -124.445802 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -393.992583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.992583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.992583 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -120.154 Base-Backbone interact. energy: -3.146 local terms energy: -122.798199 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -376.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.213010 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.001 local terms energy: -118.803245 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -332.858340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.858340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.858340 (E_RNA) where: Base-Base interactions energy: -222.413 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.154 local terms energy: -110.291282 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -28.740 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -329.187511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.187511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.187511 (E_RNA) where: Base-Base interactions energy: -214.546 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.088 local terms energy: -114.554264 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -22.677 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -338.768876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.768876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.768876 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.140 local terms energy: -111.590776 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -332.634635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.634635 (E_RNA) where: Base-Base interactions energy: -219.244 where: short stacking energy: -94.375 Base-Backbone interact. energy: -0.064 local terms energy: -113.325962 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -30.225 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: 459 Temperature: 1.250000 Total energy: -255.476392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.476392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.476392 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.737 local terms energy: -96.331942 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -121.039412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.039412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.039412 (E_RNA) where: Base-Base interactions energy: -37.198 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.283 local terms energy: -83.558213 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -3.587 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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -115.275597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.275597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.275597 (E_RNA) where: Base-Base interactions energy: -38.905 where: short stacking energy: -21.203 Base-Backbone interact. energy: 0.033 local terms energy: -76.403068 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -391.539477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.539477 (E_RNA) where: Base-Base interactions energy: -266.499 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.446 local terms energy: -124.594911 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -39.278 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -376.231301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.231301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.231301 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.105 local terms energy: -121.227751 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -33.647 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: 460 Temperature: 1.000000 Total energy: -377.353693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.353693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.353693 (E_RNA) where: Base-Base interactions energy: -260.855 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.134 local terms energy: -116.364741 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -353.523523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.523523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.523523 (E_RNA) where: Base-Base interactions energy: -238.555 where: short stacking energy: -102.590 Base-Backbone interact. energy: 0.711 local terms energy: -115.679634 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -369.161877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.161877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.161877 (E_RNA) where: Base-Base interactions energy: -242.946 where: short stacking energy: -105.696 Base-Backbone interact. energy: -0.307 local terms energy: -125.908872 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -37.759 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: 460 Temperature: 1.150000 Total energy: -311.263679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.263679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.263679 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -88.056 Base-Backbone interact. energy: 2.153 local terms energy: -101.881297 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -320.986852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.986852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.986852 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -107.451 Base-Backbone interact. energy: -0.628 local terms energy: -109.745387 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -284.561634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.561634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.561634 (E_RNA) where: Base-Base interactions energy: -197.308 where: short stacking energy: -71.376 Base-Backbone interact. energy: -0.406 local terms energy: -86.848012 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -15.317 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -119.866448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.866448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.866448 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -48.303 Base-Backbone interact. energy: -0.572 local terms energy: -70.699584 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -8.254 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -132.479993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.479993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.479993 (E_RNA) where: Base-Base interactions energy: -62.667 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.459 local terms energy: -69.353916 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -397.905447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.905447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.905447 (E_RNA) where: Base-Base interactions energy: -271.217 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.242 local terms energy: -126.446806 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.418 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -386.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.739629 (E_RNA) where: Base-Base interactions energy: -258.677 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.463 local terms energy: -127.599746 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -378.425743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.425743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.425743 (E_RNA) where: Base-Base interactions energy: -254.157 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.268 local terms energy: -124.000751 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -372.723560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.723560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.723560 (E_RNA) where: Base-Base interactions energy: -249.849 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.046 local terms energy: -122.827997 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -340.526734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.526734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.526734 (E_RNA) where: Base-Base interactions energy: -223.244 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.299 local terms energy: -116.983519 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -327.726949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.726949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.726949 (E_RNA) where: Base-Base interactions energy: -219.698 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.167 local terms energy: -107.861700 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -303.276839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.276839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.276839 (E_RNA) where: Base-Base interactions energy: -205.972 where: short stacking energy: -90.297 Base-Backbone interact. energy: 0.995 local terms energy: -98.299666 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -276.290466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.290466 (E_RNA) where: Base-Base interactions energy: -193.871 where: short stacking energy: -73.040 Base-Backbone interact. energy: 0.804 local terms energy: -83.223514 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -123.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.979518 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.221 local terms energy: -69.237804 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -9.748 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -110.636110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.636110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.636110 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -39.966 Base-Backbone interact. energy: 0.643 local terms energy: -68.995852 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: 1.320 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: 462 Temperature: 0.900000 Total energy: -394.722871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.722871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.722871 (E_RNA) where: Base-Base interactions energy: -273.153 where: short stacking energy: -116.114 Base-Backbone interact. energy: -0.000 local terms energy: -121.569585 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -380.903364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.903364 (E_RNA) where: Base-Base interactions energy: -267.998 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.163 local terms energy: -112.741918 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -368.614547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.614547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614547 (E_RNA) where: Base-Base interactions energy: -247.448 where: short stacking energy: -107.654 Base-Backbone interact. energy: -0.004 local terms energy: -121.162331 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -375.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.679178 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.015 local terms energy: -115.840466 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -356.566957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.566957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.566957 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -108.633 Base-Backbone interact. energy: -1.144 local terms energy: -110.584538 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -12.512 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -307.130243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.130243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.130243 (E_RNA) where: Base-Base interactions energy: -197.371 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.125 local terms energy: -109.633554 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -300.871821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871821 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -71.024 Base-Backbone interact. energy: -1.110 local terms energy: -94.455639 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -275.916619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916619 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.527 local terms energy: -93.827701 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -111.205461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.205461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.205461 (E_RNA) where: Base-Base interactions energy: -56.365 where: short stacking energy: -46.884 Base-Backbone interact. energy: 0.237 local terms energy: -55.076926 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -113.251340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.251340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.251340 (E_RNA) where: Base-Base interactions energy: -52.585 where: short stacking energy: -34.077 Base-Backbone interact. energy: -0.618 local terms energy: -60.048023 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -1.445 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: 463 Temperature: 0.900000 Total energy: -394.505824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.505824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.505824 (E_RNA) where: Base-Base interactions energy: -273.966 where: short stacking energy: -122.647 Base-Backbone interact. energy: -3.105 local terms energy: -117.434506 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -392.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.864734 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -110.740 Base-Backbone interact. energy: -0.004 local terms energy: -128.403787 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -368.169921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.169921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.169921 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.058 local terms energy: -121.143560 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -379.854360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854360 (E_RNA) where: Base-Base interactions energy: -251.453 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.212 local terms energy: -128.189930 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -360.719623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.719623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.719623 (E_RNA) where: Base-Base interactions energy: -243.763 where: short stacking energy: -108.061 Base-Backbone interact. energy: -0.005 local terms energy: -116.952247 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -32.829 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -310.777078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.777078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.777078 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.242 local terms energy: -96.434405 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -326.835455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.835455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.835455 (E_RNA) where: Base-Base interactions energy: -229.359 where: short stacking energy: -106.263 Base-Backbone interact. energy: 6.219 local terms energy: -103.695170 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -27.656 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: 463 Temperature: 1.250000 Total energy: -322.561091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.561091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.561091 (E_RNA) where: Base-Base interactions energy: -221.114 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.783 local terms energy: -100.663502 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -117.514371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.514371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.514371 (E_RNA) where: Base-Base interactions energy: -40.197 where: short stacking energy: -33.295 Base-Backbone interact. energy: 0.032 local terms energy: -77.349703 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -4.237 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -103.811278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.811278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.811278 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -38.112 Base-Backbone interact. energy: -1.128 local terms energy: -61.124730 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: 4.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -396.700460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.700460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.700460 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -127.403 Base-Backbone interact. energy: -1.305 local terms energy: -122.978481 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.647 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: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -383.806184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.806184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.806184 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.011 local terms energy: -113.027073 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -14.609 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: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -369.226104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226104 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.003 local terms energy: -124.178676 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.723 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -366.247171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.247171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.247171 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -117.522 Base-Backbone interact. energy: -0.131 local terms energy: -119.290228 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -37.681 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -357.721987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.721987 (E_RNA) where: Base-Base interactions energy: -247.741 where: short stacking energy: -107.424 Base-Backbone interact. energy: 0.012 local terms energy: -109.992546 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -33.190 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -326.079818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.079818 (E_RNA) where: Base-Base interactions energy: -224.775 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.305 local terms energy: -100.999915 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -9.782 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -352.431870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.431870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.431870 (E_RNA) where: Base-Base interactions energy: -243.240 where: short stacking energy: -107.016 Base-Backbone interact. energy: -0.422 local terms energy: -108.769754 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -302.909023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.909023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.909023 (E_RNA) where: Base-Base interactions energy: -200.207 where: short stacking energy: -93.517 Base-Backbone interact. energy: -0.233 local terms energy: -102.469223 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -22.703 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -150.193730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.193730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.193730 (E_RNA) where: Base-Base interactions energy: -72.378 where: short stacking energy: -46.959 Base-Backbone interact. energy: 0.851 local terms energy: -78.666649 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -5.901 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -107.890139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.890139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.890139 (E_RNA) where: Base-Base interactions energy: -36.294 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.384 local terms energy: -71.212118 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -388.184148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.184148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184148 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.603 local terms energy: -125.223321 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.244 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -385.304011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.304011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.304011 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.000 local terms energy: -125.115845 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -381.017720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017720 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.120 local terms energy: -127.155047 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -354.472148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.472148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.472148 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.001 local terms energy: -115.352188 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -360.294552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.294552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.294552 (E_RNA) where: Base-Base interactions energy: -249.490 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.011 local terms energy: -110.793827 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -300.535632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.535632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.535632 (E_RNA) where: Base-Base interactions energy: -203.797 where: short stacking energy: -77.820 Base-Backbone interact. energy: -1.341 local terms energy: -95.397580 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -23.227 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -326.380060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.380060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.380060 (E_RNA) where: Base-Base interactions energy: -217.759 where: short stacking energy: -101.491 Base-Backbone interact. energy: 1.333 local terms energy: -109.953914 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -276.712871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.712871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.712871 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.416 local terms energy: -106.100431 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -136.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.353250 (E_RNA) where: Base-Base interactions energy: -72.558 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.908 local terms energy: -62.887118 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: 0.602 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -120.388744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388744 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -30.092 Base-Backbone interact. energy: 0.485 local terms energy: -61.950987 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.002 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: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -394.673635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.673635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.673635 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -119.824 Base-Backbone interact. energy: -0.005 local terms energy: -130.383725 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -388.446998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.446998 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.130 local terms energy: -121.386491 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -371.806569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.806569 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.094 local terms energy: -115.053247 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -371.585647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.585647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.585647 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.001 local terms energy: -122.211471 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.708 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: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -366.682500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.682500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.682500 (E_RNA) where: Base-Base interactions energy: -241.024 where: short stacking energy: -114.400 Base-Backbone interact. energy: 0.472 local terms energy: -126.129666 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -330.621453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.621453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.621453 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.033 local terms energy: -109.883432 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -315.801311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.801311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.801311 (E_RNA) where: Base-Base interactions energy: -211.795 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.580 local terms energy: -103.426508 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -319.640915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.640915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.640915 (E_RNA) where: Base-Base interactions energy: -221.132 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.310 local terms energy: -98.199393 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -116.984163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.984163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.984163 (E_RNA) where: Base-Base interactions energy: -42.064 where: short stacking energy: -31.627 Base-Backbone interact. energy: 0.823 local terms energy: -75.743269 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -115.113706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.113706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.113706 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.224 local terms energy: -69.725212 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -390.038521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038521 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.000 local terms energy: -131.469005 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -388.774358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.774358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.774358 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -114.706 Base-Backbone interact. energy: -1.634 local terms energy: -119.732066 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -382.158023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.158023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.158023 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.492 local terms energy: -121.361633 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -376.269910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.269910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.269910 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -115.012 Base-Backbone interact. energy: 0.363 local terms energy: -124.314630 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -39.030 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -356.801667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.801667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.801667 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.002 local terms energy: -115.828820 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -328.586066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.586066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.586066 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.380 local terms energy: -105.029099 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -327.897026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.897026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.897026 (E_RNA) where: Base-Base interactions energy: -225.870 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.010 local terms energy: -102.016670 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -312.402237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.402237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402237 (E_RNA) where: Base-Base interactions energy: -204.664 where: short stacking energy: -94.867 Base-Backbone interact. energy: 2.568 local terms energy: -110.306584 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -125.314879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.314879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.314879 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -32.005 Base-Backbone interact. energy: 0.349 local terms energy: -82.168354 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -107.850392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.850392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.850392 (E_RNA) where: Base-Base interactions energy: -41.301 where: short stacking energy: -38.492 Base-Backbone interact. energy: -0.227 local terms energy: -66.322954 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -1.680 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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -389.225197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.225197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.225197 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.017 local terms energy: -128.117372 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -389.056403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056403 (E_RNA) where: Base-Base interactions energy: -257.348 where: short stacking energy: -118.399 Base-Backbone interact. energy: -1.127 local terms energy: -130.581398 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -385.755651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.755651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.755651 (E_RNA) where: Base-Base interactions energy: -261.793 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.052 local terms energy: -123.910563 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -354.346876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.346876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.346876 (E_RNA) where: Base-Base interactions energy: -243.185 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.006 local terms energy: -111.156719 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -365.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474311 (E_RNA) where: Base-Base interactions energy: -250.229 where: short stacking energy: -113.092 Base-Backbone interact. energy: 0.075 local terms energy: -115.320735 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -330.396943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.396943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.396943 (E_RNA) where: Base-Base interactions energy: -234.316 where: short stacking energy: -95.495 Base-Backbone interact. energy: 1.135 local terms energy: -97.215947 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -301.897419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.897419 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -98.381 Base-Backbone interact. energy: -0.105 local terms energy: -96.709771 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -27.332 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: 468 Temperature: 1.250000 Total energy: -303.030907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.030907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.030907 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.097 local terms energy: -106.265549 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -119.435249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.435249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.435249 (E_RNA) where: Base-Base interactions energy: -40.599 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.076 local terms energy: -78.760871 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.777 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: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -99.029102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.029102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029102 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -23.422 Base-Backbone interact. energy: 1.067 local terms energy: -70.255510 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -392.524810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.524810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.524810 (E_RNA) where: Base-Base interactions energy: -264.483 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.031 local terms energy: -128.010697 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -392.386523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.386523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386523 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -121.912 Base-Backbone interact. energy: -2.123 local terms energy: -124.909604 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -370.469974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.469974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.469974 (E_RNA) where: Base-Base interactions energy: -257.798 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.112 local terms energy: -112.559045 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -32.749 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: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -373.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.994380 (E_RNA) where: Base-Base interactions energy: -262.887 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.003 local terms energy: -111.104824 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -32.965 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: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -368.038949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.038949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.038949 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.001 local terms energy: -116.824762 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -342.385837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.385837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.385837 (E_RNA) where: Base-Base interactions energy: -236.886 where: short stacking energy: -102.581 Base-Backbone interact. energy: -0.034 local terms energy: -105.465816 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -294.169622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.169622 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -72.318 Base-Backbone interact. energy: -0.481 local terms energy: -92.434984 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -318.247377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.247377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.247377 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.122 local terms energy: -103.392733 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -121.433267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.433267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.433267 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -33.531 Base-Backbone interact. energy: -0.643 local terms energy: -78.660385 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -112.550156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.550156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.550156 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -26.514 Base-Backbone interact. energy: -2.645 local terms energy: -69.940403 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -383.893021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.893021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.893021 (E_RNA) where: Base-Base interactions energy: -268.446 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.234 local terms energy: -115.212774 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -384.728827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.728827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728827 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.001 local terms energy: -117.976454 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -377.096451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.096451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.096451 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.238 local terms energy: -124.987458 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -360.444255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.444255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.444255 (E_RNA) where: Base-Base interactions energy: -243.139 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.017 local terms energy: -117.287543 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -375.360386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360386 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.002 local terms energy: -121.248232 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -349.450799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.450799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.450799 (E_RNA) where: Base-Base interactions energy: -234.865 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.982 local terms energy: -113.603791 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -313.039345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.039345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.039345 (E_RNA) where: Base-Base interactions energy: -203.748 where: short stacking energy: -91.509 Base-Backbone interact. energy: 0.461 local terms energy: -109.752229 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -295.946444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.946444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.946444 (E_RNA) where: Base-Base interactions energy: -204.806 where: short stacking energy: -90.282 Base-Backbone interact. energy: 1.057 local terms energy: -92.197926 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -122.827691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.827691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.827691 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -40.258 Base-Backbone interact. energy: -0.121 local terms energy: -68.902018 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -7.207 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -117.197425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.197425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.197425 (E_RNA) where: Base-Base interactions energy: -53.167 where: short stacking energy: -33.533 Base-Backbone interact. energy: 0.737 local terms energy: -64.767116 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -390.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.704802 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -123.218 Base-Backbone interact. energy: -0.247 local terms energy: -126.949109 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -388.271397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271397 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.157 local terms energy: -122.812154 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -379.927882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.927882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.927882 (E_RNA) where: Base-Base interactions energy: -257.483 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.004 local terms energy: -122.441160 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -375.831588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.831588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.831588 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.290 local terms energy: -109.362469 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -364.410852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.410852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.410852 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.749 local terms energy: -123.828737 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -17.926 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -354.994958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.994958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.994958 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.350 local terms energy: -111.586759 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -315.366608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.366608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.366608 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -95.666 Base-Backbone interact. energy: -0.191 local terms energy: -102.447116 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -304.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.259163 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.937 local terms energy: -94.099236 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.833 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -117.273166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.273166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.273166 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.493 local terms energy: -68.806106 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -107.060416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.060416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.060416 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -22.315 Base-Backbone interact. energy: -0.219 local terms energy: -74.640021 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -10.053 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -393.773476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.773476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773476 (E_RNA) where: Base-Base interactions energy: -269.441 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.608 local terms energy: -123.724209 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -376.994710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.994710 (E_RNA) where: Base-Base interactions energy: -254.186 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.467 local terms energy: -122.341414 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -19.913 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -377.292457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.292457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.292457 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.109 local terms energy: -120.955346 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.278 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: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -372.762599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.762599 (E_RNA) where: Base-Base interactions energy: -258.648 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.013 local terms energy: -114.101675 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -341.450612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.450612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.450612 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.347 local terms energy: -111.794704 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -28.826 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -346.735163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.735163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.735163 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -103.242 Base-Backbone interact. energy: -0.108 local terms energy: -105.489537 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -296.699893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.699893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.699893 (E_RNA) where: Base-Base interactions energy: -189.016 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.041 local terms energy: -107.642292 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -11.729 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: 472 Temperature: 1.250000 Total energy: -288.615552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.615552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.615552 (E_RNA) where: Base-Base interactions energy: -183.173 where: short stacking energy: -79.999 Base-Backbone interact. energy: 2.143 local terms energy: -107.584927 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -25.452 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -116.704054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.704054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.704054 (E_RNA) where: Base-Base interactions energy: -48.929 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.560 local terms energy: -67.215578 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -114.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122087 (E_RNA) where: Base-Base interactions energy: -36.237 where: short stacking energy: -32.700 Base-Backbone interact. energy: -0.587 local terms energy: -77.298562 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -4.045 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: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -400.795557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.795557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.795557 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.036 local terms energy: -125.974637 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -388.317019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317019 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -121.636 Base-Backbone interact. energy: 0.029 local terms energy: -125.988261 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -379.897981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.897981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.897981 (E_RNA) where: Base-Base interactions energy: -263.446 where: short stacking energy: -117.932 Base-Backbone interact. energy: -0.103 local terms energy: -116.349232 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -371.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.972966 (E_RNA) where: Base-Base interactions energy: -250.476 where: short stacking energy: -114.674 Base-Backbone interact. energy: -0.002 local terms energy: -121.494872 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.490 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -341.422919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.422919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.422919 (E_RNA) where: Base-Base interactions energy: -234.704 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.124 local terms energy: -106.595387 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -335.322985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.322985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322985 (E_RNA) where: Base-Base interactions energy: -219.336 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.001 local terms energy: -115.985258 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -287.956634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.956634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.956634 (E_RNA) where: Base-Base interactions energy: -187.495 where: short stacking energy: -82.861 Base-Backbone interact. energy: -0.072 local terms energy: -100.389285 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -241.657432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.657432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.657432 (E_RNA) where: Base-Base interactions energy: -153.718 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.592 local terms energy: -87.347505 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -119.681744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.681744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.681744 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.191 local terms energy: -73.563457 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -6.882 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -103.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.749890 (E_RNA) where: Base-Base interactions energy: -34.747 where: short stacking energy: -28.956 Base-Backbone interact. energy: 0.924 local terms energy: -69.927350 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -404.088434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.088434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.088434 (E_RNA) where: Base-Base interactions energy: -268.608 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.281 local terms energy: -135.199510 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -385.563956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563956 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.367 local terms energy: -129.058730 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -377.247001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.247001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.247001 (E_RNA) where: Base-Base interactions energy: -260.337 where: short stacking energy: -117.618 Base-Backbone interact. energy: -0.009 local terms energy: -116.900581 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.428 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -371.580016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.580016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.580016 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.012 local terms energy: -124.577918 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -363.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.413552 (E_RNA) where: Base-Base interactions energy: -252.501 where: short stacking energy: -116.536 Base-Backbone interact. energy: -0.523 local terms energy: -110.389409 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -298.211081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.211081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.211081 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.042 local terms energy: -105.573882 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -294.236333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.236333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.236333 (E_RNA) where: Base-Base interactions energy: -198.421 where: short stacking energy: -80.811 Base-Backbone interact. energy: -0.059 local terms energy: -95.756155 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -261.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.694751 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -70.208 Base-Backbone interact. energy: -0.441 local terms energy: -99.819832 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -19.294 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: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -133.583195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.583195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.583195 (E_RNA) where: Base-Base interactions energy: -60.219 where: short stacking energy: -46.677 Base-Backbone interact. energy: -0.673 local terms energy: -72.692102 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -101.753115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.753115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.753115 (E_RNA) where: Base-Base interactions energy: -28.914 where: short stacking energy: -28.798 Base-Backbone interact. energy: 0.300 local terms energy: -73.139055 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -398.914854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.914854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.914854 (E_RNA) where: Base-Base interactions energy: -271.094 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.633 local terms energy: -127.188136 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -379.426984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.426984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.426984 (E_RNA) where: Base-Base interactions energy: -253.633 where: short stacking energy: -114.889 Base-Backbone interact. energy: -2.234 local terms energy: -123.560875 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -380.383084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383084 (E_RNA) where: Base-Base interactions energy: -265.465 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.290 local terms energy: -114.628070 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -373.132323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.132323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.132323 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.012 local terms energy: -120.403941 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -370.763153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763153 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.333 local terms energy: -112.191684 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -294.598371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.598371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.598371 (E_RNA) where: Base-Base interactions energy: -199.929 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.380 local terms energy: -94.289103 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -298.247673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.247673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.247673 (E_RNA) where: Base-Base interactions energy: -206.774 where: short stacking energy: -91.005 Base-Backbone interact. energy: -0.166 local terms energy: -91.307190 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -25.817 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: 475 Temperature: 1.250000 Total energy: -222.080259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.080259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.080259 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -55.662 Base-Backbone interact. energy: 1.138 local terms energy: -80.195757 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -120.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953310 (E_RNA) where: Base-Base interactions energy: -48.863 where: short stacking energy: -37.235 Base-Backbone interact. energy: -0.452 local terms energy: -71.637804 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.959 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: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -104.652417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652417 (E_RNA) where: Base-Base interactions energy: -37.239 where: short stacking energy: -27.905 Base-Backbone interact. energy: 2.632 local terms energy: -70.044879 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -388.490275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.490275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490275 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.662 local terms energy: -124.742734 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -385.454579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.454579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.454579 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.798 local terms energy: -123.948479 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.285 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -373.047757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.047757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.047757 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.582 local terms energy: -116.315007 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -361.433037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.433037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.433037 (E_RNA) where: Base-Base interactions energy: -241.217 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.000 local terms energy: -120.215373 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -359.915745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.915745 (E_RNA) where: Base-Base interactions energy: -240.625 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.127 local terms energy: -119.163119 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -302.745679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.745679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.745679 (E_RNA) where: Base-Base interactions energy: -197.101 where: short stacking energy: -87.905 Base-Backbone interact. energy: -1.042 local terms energy: -104.602777 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -26.637 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: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -209.619741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.619741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.619741 (E_RNA) where: Base-Base interactions energy: -126.469 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.276 local terms energy: -82.875024 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -313.397834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.397834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.397834 (E_RNA) where: Base-Base interactions energy: -198.916 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.178 local terms energy: -114.303447 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -136.820976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.820976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.820976 (E_RNA) where: Base-Base interactions energy: -63.247 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.428 local terms energy: -73.146196 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -5.083 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -112.090889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.090889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.090889 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -31.301 Base-Backbone interact. energy: -0.659 local terms energy: -66.109288 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -384.039426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.039426 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.281 local terms energy: -126.532230 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -35.285 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: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -373.496262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.496262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.496262 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.022 local terms energy: -124.417286 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -21.661 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: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -387.293726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.293726 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -119.664 Base-Backbone interact. energy: -0.244 local terms energy: -128.451118 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -362.904064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.904064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.904064 (E_RNA) where: Base-Base interactions energy: -244.146 where: short stacking energy: -108.295 Base-Backbone interact. energy: -1.119 local terms energy: -117.639896 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -355.158462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.158462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.158462 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.028 local terms energy: -113.178074 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -299.971130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.971130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.971130 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.021 local terms energy: -110.185463 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -24.419 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: 477 Temperature: 1.200000 Total energy: -232.347692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.347692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.347692 (E_RNA) where: Base-Base interactions energy: -147.222 where: short stacking energy: -76.646 Base-Backbone interact. energy: 0.147 local terms energy: -85.272351 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -288.544644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.544644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544644 (E_RNA) where: Base-Base interactions energy: -195.272 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.095 local terms energy: -93.176995 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -129.464973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.464973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.464973 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.695 local terms energy: -61.972699 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -112.372903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372903 (E_RNA) where: Base-Base interactions energy: -42.539 where: short stacking energy: -41.678 Base-Backbone interact. energy: -0.514 local terms energy: -69.319885 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -13.680 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -383.909941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.909941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.909941 (E_RNA) where: Base-Base interactions energy: -261.857 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.080 local terms energy: -121.972658 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -371.213490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213490 (E_RNA) where: Base-Base interactions energy: -255.608 where: short stacking energy: -106.664 Base-Backbone interact. energy: -0.076 local terms energy: -115.529514 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -378.515570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.515570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.515570 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.650 local terms energy: -114.264281 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -374.772114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772114 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.173 local terms energy: -118.697850 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -362.685983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.685983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.685983 (E_RNA) where: Base-Base interactions energy: -249.088 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.017 local terms energy: -113.580882 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -18.890 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -298.695107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.695107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.695107 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.075 local terms energy: -98.773707 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -17.355 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -322.799191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.799191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.799191 (E_RNA) where: Base-Base interactions energy: -214.837 where: short stacking energy: -84.167 Base-Backbone interact. energy: 0.233 local terms energy: -108.195623 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -220.054768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.054768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.054768 (E_RNA) where: Base-Base interactions energy: -126.509 where: short stacking energy: -62.942 Base-Backbone interact. energy: -1.067 local terms energy: -92.478844 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -117.218934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218934 (E_RNA) where: Base-Base interactions energy: -50.824 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.030 local terms energy: -66.364690 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -110.608954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.608954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.608954 (E_RNA) where: Base-Base interactions energy: -46.051 where: short stacking energy: -29.802 Base-Backbone interact. energy: -0.124 local terms energy: -64.434583 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: 5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -393.092973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092973 (E_RNA) where: Base-Base interactions energy: -265.894 where: short stacking energy: -117.707 Base-Backbone interact. energy: -1.375 local terms energy: -125.823897 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -394.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.495366 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.012 local terms energy: -127.158408 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -378.134489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.134489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.134489 (E_RNA) where: Base-Base interactions energy: -266.435 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.043 local terms energy: -111.655667 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -11.674 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -363.692476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.692476 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.097 local terms energy: -116.539741 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -357.636468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.636468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.636468 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.152 local terms energy: -118.444321 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -18.160 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -352.726160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.726160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.726160 (E_RNA) where: Base-Base interactions energy: -238.444 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.055 local terms energy: -114.226989 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -266.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.197043 (E_RNA) where: Base-Base interactions energy: -175.934 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.493 local terms energy: -89.770114 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.633 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: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -208.968309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.968309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.968309 (E_RNA) where: Base-Base interactions energy: -122.241 where: short stacking energy: -54.506 Base-Backbone interact. energy: 0.533 local terms energy: -87.260192 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -12.131 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -109.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.381610 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -32.200 Base-Backbone interact. energy: -0.068 local terms energy: -70.987755 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -2.052 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -120.776351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.776351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.776351 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.039 local terms energy: -67.645482 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -399.254041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.254041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.254041 (E_RNA) where: Base-Base interactions energy: -267.976 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.073 local terms energy: -131.204870 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.069 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -391.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.317118 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.454 local terms energy: -128.145131 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -375.602217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.602217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602217 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.071 local terms energy: -114.452287 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -365.805943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.805943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.805943 (E_RNA) where: Base-Base interactions energy: -251.225 where: short stacking energy: -104.649 Base-Backbone interact. energy: -0.100 local terms energy: -114.480385 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -16.488 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: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -367.356266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.356266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.356266 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.062 local terms energy: -118.278502 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -356.481775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.481775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.481775 (E_RNA) where: Base-Base interactions energy: -250.075 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.019 local terms energy: -106.387258 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -32.355 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: 480 Temperature: 1.200000 Total energy: -276.742613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.742613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.742613 (E_RNA) where: Base-Base interactions energy: -173.759 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.288 local terms energy: -102.695093 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -18.753 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -170.407359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.407359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.407359 (E_RNA) where: Base-Base interactions energy: -85.102 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.015 local terms energy: -85.290956 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -112.869711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.869711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.869711 (E_RNA) where: Base-Base interactions energy: -39.637 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.797 local terms energy: -72.436211 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -2.729 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -112.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.295645 (E_RNA) where: Base-Base interactions energy: -43.466 where: short stacking energy: -42.846 Base-Backbone interact. energy: 1.672 local terms energy: -70.501551 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -389.290786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.290786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.290786 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -120.597 Base-Backbone interact. energy: 2.339 local terms energy: -131.620368 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.024 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -378.486516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.486516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486516 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -112.163 Base-Backbone interact. energy: -2.179 local terms energy: -125.251458 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -373.509362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.509362 (E_RNA) where: Base-Base interactions energy: -251.166 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.217 local terms energy: -122.126453 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.296 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -371.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189273 (E_RNA) where: Base-Base interactions energy: -253.004 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.001 local terms energy: -118.184420 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -354.749086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.749086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749086 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -107.494 Base-Backbone interact. energy: 0.168 local terms energy: -103.809401 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -350.456930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.456930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.456930 (E_RNA) where: Base-Base interactions energy: -246.754 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.313 local terms energy: -103.389268 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -12.595 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: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -286.595230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.595230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.595230 (E_RNA) where: Base-Base interactions energy: -195.956 where: short stacking energy: -74.865 Base-Backbone interact. energy: -1.830 local terms energy: -88.808951 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -172.382239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.382239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.382239 (E_RNA) where: Base-Base interactions energy: -113.665 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.575 local terms energy: -58.142048 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -120.004466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.004466 (E_RNA) where: Base-Base interactions energy: -46.033 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.230 local terms energy: -73.741584 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -109.005306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.005306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.005306 (E_RNA) where: Base-Base interactions energy: -51.184 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.212 local terms energy: -57.610243 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -391.463524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.463524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463524 (E_RNA) where: Base-Base interactions energy: -263.488 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.239 local terms energy: -127.736206 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -381.323971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323971 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.005 local terms energy: -119.507705 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -17.438 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -379.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.440467 (E_RNA) where: Base-Base interactions energy: -259.929 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.564 local terms energy: -118.947314 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -374.975831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.975831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.975831 (E_RNA) where: Base-Base interactions energy: -251.696 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.247 local terms energy: -123.032576 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -362.818996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.818996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.818996 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.022 local terms energy: -117.965824 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -352.520611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.520611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.520611 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.001 local terms energy: -111.685728 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -286.126967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.126967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.126967 (E_RNA) where: Base-Base interactions energy: -193.788 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.100 local terms energy: -92.238907 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -177.736751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.736751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.736751 (E_RNA) where: Base-Base interactions energy: -104.879 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.033 local terms energy: -72.824772 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -108.932096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.932096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.932096 (E_RNA) where: Base-Base interactions energy: -42.612 where: short stacking energy: -42.612 Base-Backbone interact. energy: 1.077 local terms energy: -67.397042 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -112.158563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158563 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.388 local terms energy: -70.546431 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -393.093848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.093848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.093848 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.528 local terms energy: -131.525902 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -384.857195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.857195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.857195 (E_RNA) where: Base-Base interactions energy: -262.633 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.108 local terms energy: -122.115862 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -390.138132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.138132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138132 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.015 local terms energy: -128.767439 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -362.962718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.962718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.962718 (E_RNA) where: Base-Base interactions energy: -256.638 where: short stacking energy: -118.981 Base-Backbone interact. energy: -0.295 local terms energy: -106.029449 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -361.925916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.925916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.925916 (E_RNA) where: Base-Base interactions energy: -242.570 where: short stacking energy: -102.029 Base-Backbone interact. energy: 0.215 local terms energy: -119.570631 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -342.948556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.948556 (E_RNA) where: Base-Base interactions energy: -236.448 where: short stacking energy: -100.047 Base-Backbone interact. energy: 0.139 local terms energy: -106.639825 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.881 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -291.237692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.237692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.237692 (E_RNA) where: Base-Base interactions energy: -203.180 where: short stacking energy: -80.061 Base-Backbone interact. energy: 0.500 local terms energy: -88.557359 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -20.914 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: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -159.375201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.375201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.375201 (E_RNA) where: Base-Base interactions energy: -90.174 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.660 local terms energy: -68.540515 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -134.349918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.349918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.349918 (E_RNA) where: Base-Base interactions energy: -48.914 where: short stacking energy: -40.767 Base-Backbone interact. energy: -0.152 local terms energy: -85.283933 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -102.050181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.050181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.050181 (E_RNA) where: Base-Base interactions energy: -38.566 where: short stacking energy: -20.850 Base-Backbone interact. energy: -0.395 local terms energy: -63.089115 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: 5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -398.433361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.433361 (E_RNA) where: Base-Base interactions energy: -266.891 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.342 local terms energy: -131.200346 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -393.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.981045 (E_RNA) where: Base-Base interactions energy: -278.089 where: short stacking energy: -125.602 Base-Backbone interact. energy: -0.258 local terms energy: -115.633579 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -383.972481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.972481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.972481 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -112.734 Base-Backbone interact. energy: -0.630 local terms energy: -123.780018 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -360.485720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.485720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.485720 (E_RNA) where: Base-Base interactions energy: -250.609 where: short stacking energy: -112.409 Base-Backbone interact. energy: 1.317 local terms energy: -111.193862 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -34.307 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -377.186277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.186277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.186277 (E_RNA) where: Base-Base interactions energy: -251.635 where: short stacking energy: -108.244 Base-Backbone interact. energy: -0.429 local terms energy: -125.122574 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.058 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -336.299550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299550 (E_RNA) where: Base-Base interactions energy: -226.697 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.213 local terms energy: -109.389319 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -297.888451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888451 (E_RNA) where: Base-Base interactions energy: -197.172 where: short stacking energy: -82.795 Base-Backbone interact. energy: -1.378 local terms energy: -99.338400 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -143.051808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.051808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.051808 (E_RNA) where: Base-Base interactions energy: -59.785 where: short stacking energy: -48.121 Base-Backbone interact. energy: -0.456 local terms energy: -82.811464 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -9.682 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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -121.044579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.044579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.044579 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -42.703 Base-Backbone interact. energy: -0.169 local terms energy: -76.968684 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -113.011175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.011175 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -35.218 Base-Backbone interact. energy: 0.099 local terms energy: -77.891614 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -395.724575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.724575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.724575 (E_RNA) where: Base-Base interactions energy: -273.174 where: short stacking energy: -127.727 Base-Backbone interact. energy: -0.368 local terms energy: -122.181814 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -36.453 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -394.051958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.051958 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -118.768 Base-Backbone interact. energy: -1.016 local terms energy: -126.906345 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -37.981 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -388.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067697 (E_RNA) where: Base-Base interactions energy: -261.678 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.027 local terms energy: -126.362888 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.216 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -366.924478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924478 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.141 local terms energy: -112.179021 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -13.809 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -368.545605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545605 (E_RNA) where: Base-Base interactions energy: -236.418 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.980 local terms energy: -131.148046 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -355.738062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.738062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738062 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -106.166 Base-Backbone interact. energy: -0.723 local terms energy: -118.660480 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.870 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -296.418637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.418637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.418637 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -74.233 Base-Backbone interact. energy: -0.679 local terms energy: -92.994117 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -131.428455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.428455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.428455 (E_RNA) where: Base-Base interactions energy: -54.862 where: short stacking energy: -43.739 Base-Backbone interact. energy: -0.940 local terms energy: -75.626128 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -136.574128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.574128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.574128 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -43.018 Base-Backbone interact. energy: -0.862 local terms energy: -76.962813 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -103.726249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.726249 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.492 local terms energy: -63.242479 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -399.687803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.687803 (E_RNA) where: Base-Base interactions energy: -271.268 where: short stacking energy: -126.179 Base-Backbone interact. energy: -0.623 local terms energy: -127.796336 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.252 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -391.271536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.271536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.271536 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.364 local terms energy: -127.093449 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -15.837 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -376.283066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.283066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283066 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.790 local terms energy: -121.417379 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -368.235664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.235664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.235664 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.023 local terms energy: -111.998783 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.248 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -370.390493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.390493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.390493 (E_RNA) where: Base-Base interactions energy: -249.513 where: short stacking energy: -108.198 Base-Backbone interact. energy: 0.010 local terms energy: -120.886842 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -359.590432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.590432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.590432 (E_RNA) where: Base-Base interactions energy: -246.712 where: short stacking energy: -113.292 Base-Backbone interact. energy: -0.669 local terms energy: -112.209759 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -302.104762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.104762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.104762 (E_RNA) where: Base-Base interactions energy: -209.806 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.167 local terms energy: -92.131765 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -118.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.549691 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -35.635 Base-Backbone interact. energy: -0.423 local terms energy: -81.095575 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -107.599083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.599083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.599083 (E_RNA) where: Base-Base interactions energy: -35.396 where: short stacking energy: -35.396 Base-Backbone interact. energy: -0.268 local terms energy: -71.934767 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -13.026 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: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -98.247379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.247379 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -36.953 Base-Backbone interact. energy: -1.816 local terms energy: -57.476619 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -388.086743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.086743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.086743 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -111.553 Base-Backbone interact. energy: -0.295 local terms energy: -127.975569 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -384.799054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799054 (E_RNA) where: Base-Base interactions energy: -263.561 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.218 local terms energy: -121.020618 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -377.980194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.980194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.980194 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.547 local terms energy: -120.520065 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -374.029882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.029882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.029882 (E_RNA) where: Base-Base interactions energy: -252.584 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.028 local terms energy: -121.417836 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -382.216589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216589 (E_RNA) where: Base-Base interactions energy: -260.143 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.128 local terms energy: -121.945564 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -356.776379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.776379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.776379 (E_RNA) where: Base-Base interactions energy: -241.098 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.213 local terms energy: -115.465601 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -14.762 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -296.060391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.060391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.060391 (E_RNA) where: Base-Base interactions energy: -197.298 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.034 local terms energy: -98.728534 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -19.275 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: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -117.799283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.799283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.799283 (E_RNA) where: Base-Base interactions energy: -43.640 where: short stacking energy: -39.027 Base-Backbone interact. energy: 0.359 local terms energy: -74.518892 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -10.681 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -102.162747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.162747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.162747 (E_RNA) where: Base-Base interactions energy: -36.695 where: short stacking energy: -29.104 Base-Backbone interact. energy: 0.774 local terms energy: -66.241871 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -109.799747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.799747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.799747 (E_RNA) where: Base-Base interactions energy: -35.465 where: short stacking energy: -30.099 Base-Backbone interact. energy: -1.298 local terms energy: -73.037286 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.714 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -394.003185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.003185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.003185 (E_RNA) where: Base-Base interactions energy: -262.237 where: short stacking energy: -117.226 Base-Backbone interact. energy: -1.979 local terms energy: -129.787300 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -382.502946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.502946 (E_RNA) where: Base-Base interactions energy: -263.867 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.224 local terms energy: -118.411371 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -374.659744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.659744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.659744 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.915 local terms energy: -117.578042 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.565 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: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -355.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.752991 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.042 local terms energy: -112.699202 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -366.218129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.218129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.218129 (E_RNA) where: Base-Base interactions energy: -247.628 where: short stacking energy: -111.169 Base-Backbone interact. energy: -0.100 local terms energy: -118.490279 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -359.503670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.503670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.503670 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -99.181 Base-Backbone interact. energy: 0.493 local terms energy: -111.956059 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -296.037487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.037487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.037487 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.652 local terms energy: -87.389777 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -117.451523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.451523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.451523 (E_RNA) where: Base-Base interactions energy: -54.156 where: short stacking energy: -41.125 Base-Backbone interact. energy: -0.321 local terms energy: -62.974288 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -2.959 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: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -116.553499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.553499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.553499 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -19.209 Base-Backbone interact. energy: -0.436 local terms energy: -67.222215 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: 2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -106.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469600 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.335 local terms energy: -69.055060 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -2.058 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -397.101489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.101489 (E_RNA) where: Base-Base interactions energy: -270.221 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.038 local terms energy: -126.842956 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.125 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -385.606635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.606635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.606635 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -117.404 Base-Backbone interact. energy: -0.584 local terms energy: -120.988547 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -374.360422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360422 (E_RNA) where: Base-Base interactions energy: -249.597 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.125 local terms energy: -124.638747 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -368.874576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.874576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.874576 (E_RNA) where: Base-Base interactions energy: -247.796 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.239 local terms energy: -120.838867 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -366.985266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.985266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.985266 (E_RNA) where: Base-Base interactions energy: -246.470 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.019 local terms energy: -120.495983 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -353.701414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701414 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.520 local terms energy: -116.804908 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -290.048675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.048675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.048675 (E_RNA) where: Base-Base interactions energy: -194.505 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.222 local terms energy: -95.321438 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -121.811865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.811865 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -36.563 Base-Backbone interact. energy: -0.222 local terms energy: -83.711096 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -114.095361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.095361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095361 (E_RNA) where: Base-Base interactions energy: -40.974 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.131 local terms energy: -72.989891 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -112.188122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.188122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.188122 (E_RNA) where: Base-Base interactions energy: -32.794 where: short stacking energy: -28.232 Base-Backbone interact. energy: 0.027 local terms energy: -79.421089 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -387.757272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.757272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.757272 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.343 local terms energy: -124.674324 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.065 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -377.658406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.658406 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.086 local terms energy: -129.128373 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.527 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: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -391.642964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.642964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.642964 (E_RNA) where: Base-Base interactions energy: -260.147 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.378 local terms energy: -131.117849 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -16.632 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -371.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.473936 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.005 local terms energy: -115.067956 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.953 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -344.306347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.306347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.306347 (E_RNA) where: Base-Base interactions energy: -227.368 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.035 local terms energy: -116.903311 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -356.514150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514150 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -104.248 Base-Backbone interact. energy: 0.253 local terms energy: -108.323585 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -298.576865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.576865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.576865 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.260 local terms energy: -105.875975 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -25.224 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: 490 Temperature: 1.250000 Total energy: -122.126371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.126371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.126371 (E_RNA) where: Base-Base interactions energy: -53.078 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.362 local terms energy: -68.686110 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -8.436 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: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -129.649145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.649145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.649145 (E_RNA) where: Base-Base interactions energy: -63.177 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.265 local terms energy: -66.206902 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -115.454605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.454605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.454605 (E_RNA) where: Base-Base interactions energy: -52.347 where: short stacking energy: -38.643 Base-Backbone interact. energy: 1.857 local terms energy: -64.964708 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -394.546077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.546077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.546077 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.004 local terms energy: -125.117281 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -393.391819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.391819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.391819 (E_RNA) where: Base-Base interactions energy: -266.220 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.100 local terms energy: -127.071767 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -37.301 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -379.267820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.267820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.267820 (E_RNA) where: Base-Base interactions energy: -253.518 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.228 local terms energy: -125.521204 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -37.444 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -376.289568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.289568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.289568 (E_RNA) where: Base-Base interactions energy: -260.176 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.217 local terms energy: -115.896521 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -13.589 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: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -344.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689315 (E_RNA) where: Base-Base interactions energy: -233.388 where: short stacking energy: -98.645 Base-Backbone interact. energy: -0.634 local terms energy: -110.667342 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -359.396447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.396447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.396447 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -111.702 Base-Backbone interact. energy: 0.071 local terms energy: -112.915767 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -289.647043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.647043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.647043 (E_RNA) where: Base-Base interactions energy: -193.317 where: short stacking energy: -77.948 Base-Backbone interact. energy: 0.246 local terms energy: -96.575850 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -160.633957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.633957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.633957 (E_RNA) where: Base-Base interactions energy: -80.259 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.424 local terms energy: -79.951214 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -111.524320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.524320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.524320 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -42.450 Base-Backbone interact. energy: 0.237 local terms energy: -67.687766 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -109.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.890357 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -38.961 Base-Backbone interact. energy: -0.326 local terms energy: -69.360494 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -395.077802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.077802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.077802 (E_RNA) where: Base-Base interactions energy: -265.884 where: short stacking energy: -118.936 Base-Backbone interact. energy: -0.813 local terms energy: -128.381086 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -395.920625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.920625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.920625 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.083 local terms energy: -131.008834 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -374.010111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.010111 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.167 local terms energy: -119.654605 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.052 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: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -360.082102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.082102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.082102 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -108.861 Base-Backbone interact. energy: -0.578 local terms energy: -114.764746 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -361.933345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.933345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.933345 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.004 local terms energy: -116.779628 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -344.454989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.454989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454989 (E_RNA) where: Base-Base interactions energy: -246.456 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.022 local terms energy: -97.977069 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -31.858 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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -314.413573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.413573 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -87.762 Base-Backbone interact. energy: -0.499 local terms energy: -95.966518 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -25.933 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -141.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.975474 (E_RNA) where: Base-Base interactions energy: -63.604 where: short stacking energy: -38.738 Base-Backbone interact. energy: 0.500 local terms energy: -78.871419 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -111.507618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.507618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.507618 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.246 local terms energy: -71.536238 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -107.364779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.364779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.364779 (E_RNA) where: Base-Base interactions energy: -44.938 where: short stacking energy: -36.979 Base-Backbone interact. energy: 4.784 local terms energy: -67.210135 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -388.211470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.211470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.211470 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.664 local terms energy: -121.847328 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -385.137737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.137737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.137737 (E_RNA) where: Base-Base interactions energy: -266.998 where: short stacking energy: -128.884 Base-Backbone interact. energy: -0.007 local terms energy: -118.131999 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -374.214313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.214313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.214313 (E_RNA) where: Base-Base interactions energy: -260.962 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.024 local terms energy: -113.228216 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -365.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.781553 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -103.269 Base-Backbone interact. energy: -0.151 local terms energy: -119.710511 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.707 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: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -358.166158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.166158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.166158 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.235 local terms energy: -112.427915 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -36.675 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: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -307.786090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.786090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.786090 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.020 local terms energy: -98.031364 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -312.560138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.560138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.560138 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -87.284 Base-Backbone interact. energy: -1.284 local terms energy: -99.895070 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -170.242213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.242213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.242213 (E_RNA) where: Base-Base interactions energy: -92.019 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.147 local terms energy: -78.077052 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -108.536744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.536744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.536744 (E_RNA) where: Base-Base interactions energy: -39.267 where: short stacking energy: -35.689 Base-Backbone interact. energy: -1.070 local terms energy: -68.199209 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -104.438430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.438430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.438430 (E_RNA) where: Base-Base interactions energy: -37.535 where: short stacking energy: -35.368 Base-Backbone interact. energy: 0.768 local terms energy: -67.671623 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -394.302065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.302065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.302065 (E_RNA) where: Base-Base interactions energy: -264.172 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.418 local terms energy: -129.711414 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.035 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: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -388.682088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.682088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.682088 (E_RNA) where: Base-Base interactions energy: -264.656 where: short stacking energy: -116.876 Base-Backbone interact. energy: -0.000 local terms energy: -124.025300 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -373.477064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.477064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477064 (E_RNA) where: Base-Base interactions energy: -257.836 where: short stacking energy: -112.711 Base-Backbone interact. energy: 0.082 local terms energy: -115.723839 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -373.108476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108476 (E_RNA) where: Base-Base interactions energy: -256.755 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.154 local terms energy: -116.199503 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -371.886813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.886813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886813 (E_RNA) where: Base-Base interactions energy: -246.770 where: short stacking energy: -106.892 Base-Backbone interact. energy: -1.229 local terms energy: -123.887534 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -33.955 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: 494 Temperature: 1.150000 Total energy: -302.869819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869819 (E_RNA) where: Base-Base interactions energy: -205.545 where: short stacking energy: -94.481 Base-Backbone interact. energy: 0.620 local terms energy: -97.944387 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -312.825751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.825751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.825751 (E_RNA) where: Base-Base interactions energy: -207.092 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.196 local terms energy: -105.537167 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -168.009150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.009150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.009150 (E_RNA) where: Base-Base interactions energy: -86.691 where: short stacking energy: -48.924 Base-Backbone interact. energy: -0.543 local terms energy: -80.775084 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -5.650 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -124.872427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.872427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.872427 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -33.819 Base-Backbone interact. energy: -1.732 local terms energy: -67.466446 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -104.590185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.590185 (E_RNA) where: Base-Base interactions energy: -34.414 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.379 local terms energy: -69.797298 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -15.804 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: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -393.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.999313 (E_RNA) where: Base-Base interactions energy: -267.352 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.257 local terms energy: -126.390900 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -378.622770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.622770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.622770 (E_RNA) where: Base-Base interactions energy: -256.702 where: short stacking energy: -116.361 Base-Backbone interact. energy: 0.246 local terms energy: -122.166894 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -387.511660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.511660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.511660 (E_RNA) where: Base-Base interactions energy: -265.578 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.245 local terms energy: -121.689118 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.797 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: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -373.692508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.692508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.692508 (E_RNA) where: Base-Base interactions energy: -249.895 where: short stacking energy: -110.788 Base-Backbone interact. energy: -0.093 local terms energy: -123.704992 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -370.155979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.155979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.155979 (E_RNA) where: Base-Base interactions energy: -243.660 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.793 local terms energy: -125.703256 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -318.889731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.889731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.889731 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.167 local terms energy: -96.961037 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -300.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.123012 (E_RNA) where: Base-Base interactions energy: -190.246 where: short stacking energy: -80.370 Base-Backbone interact. energy: -0.097 local terms energy: -109.779563 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -27.792 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: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -207.141638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.141638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.141638 (E_RNA) where: Base-Base interactions energy: -124.471 where: short stacking energy: -60.083 Base-Backbone interact. energy: -1.630 local terms energy: -81.040214 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -120.436477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.436477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.436477 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -41.486 Base-Backbone interact. energy: 5.135 local terms energy: -73.935091 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -12.955 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -106.524762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.524762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.524762 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.137 local terms energy: -65.859127 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -1.843 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -391.210095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.210095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.210095 (E_RNA) where: Base-Base interactions energy: -266.797 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.286 local terms energy: -124.126853 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -17.908 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: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -382.210841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.210841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.210841 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.431 local terms energy: -127.984791 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -373.218678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.218678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.218678 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.513 local terms energy: -122.200913 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -386.162027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.162027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.162027 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -115.522 Base-Backbone interact. energy: -0.134 local terms energy: -125.309114 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.394 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: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -376.124628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.124628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124628 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.924 local terms energy: -123.500957 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -320.545772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.545772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.545772 (E_RNA) where: Base-Base interactions energy: -215.872 where: short stacking energy: -88.435 Base-Backbone interact. energy: 0.118 local terms energy: -104.792004 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -302.130000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130000 (E_RNA) where: Base-Base interactions energy: -195.998 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.044 local terms energy: -106.087968 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -29.000 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: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -232.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.664038 (E_RNA) where: Base-Base interactions energy: -142.165 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.641 local terms energy: -89.857986 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -14.712 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -122.446171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.446171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.446171 (E_RNA) where: Base-Base interactions energy: -46.691 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.075 local terms energy: -75.680086 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -9.949 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -108.895552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.895552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.895552 (E_RNA) where: Base-Base interactions energy: -53.141 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.383 local terms energy: -55.371436 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -12.181 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -393.594182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.594182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.594182 (E_RNA) where: Base-Base interactions energy: -274.376 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.443 local terms energy: -118.774670 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -384.687940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.687940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687940 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -115.478 Base-Backbone interact. energy: -1.502 local terms energy: -128.983500 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -38.846 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -382.532661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.532661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.532661 (E_RNA) where: Base-Base interactions energy: -264.732 where: short stacking energy: -121.735 Base-Backbone interact. energy: 0.189 local terms energy: -117.990340 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -14.861 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: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -363.127074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.127074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.127074 (E_RNA) where: Base-Base interactions energy: -249.615 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.006 local terms energy: -113.506501 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -359.998144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.998144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.998144 (E_RNA) where: Base-Base interactions energy: -248.312 where: short stacking energy: -109.148 Base-Backbone interact. energy: -0.592 local terms energy: -111.093623 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -316.640607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.640607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.640607 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.080 local terms energy: -108.000985 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -28.617 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: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -310.169861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.169861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.169861 (E_RNA) where: Base-Base interactions energy: -212.340 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.026 local terms energy: -97.804357 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -231.268724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.268724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.268724 (E_RNA) where: Base-Base interactions energy: -142.350 where: short stacking energy: -70.521 Base-Backbone interact. energy: 0.112 local terms energy: -89.030301 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -15.290 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: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -118.088648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.088648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.088648 (E_RNA) where: Base-Base interactions energy: -48.839 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.349 local terms energy: -68.901169 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -110.053733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053733 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -22.402 Base-Backbone interact. energy: -1.964 local terms energy: -56.082033 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 8.485 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -392.748307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.748307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.748307 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.004 local terms energy: -128.509112 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.896 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -382.173832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173832 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.494 local terms energy: -123.128434 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -375.934610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.934610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.934610 (E_RNA) where: Base-Base interactions energy: -249.657 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.059 local terms energy: -126.219413 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -372.736972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.736972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.736972 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.286 local terms energy: -119.796726 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -322.520524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.520524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.520524 (E_RNA) where: Base-Base interactions energy: -213.853 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.034 local terms energy: -108.633817 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -19.698 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -350.641027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.641027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.641027 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -101.718 Base-Backbone interact. energy: 0.245 local terms energy: -118.811992 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -33.030 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: 498 Temperature: 1.200000 Total energy: -327.487351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.487351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.487351 (E_RNA) where: Base-Base interactions energy: -219.212 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.802 local terms energy: -107.473519 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -25.581 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: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -225.059922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.059922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.059922 (E_RNA) where: Base-Base interactions energy: -141.661 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.983 local terms energy: -82.415989 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -12.097 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: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -118.907676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.907676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.907676 (E_RNA) where: Base-Base interactions energy: -48.815 where: short stacking energy: -48.815 Base-Backbone interact. energy: -0.119 local terms energy: -69.973186 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -106.874648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.874648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.874648 (E_RNA) where: Base-Base interactions energy: -37.769 where: short stacking energy: -37.339 Base-Backbone interact. energy: 0.399 local terms energy: -69.504043 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -3.826 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: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -395.951521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.951521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.951521 (E_RNA) where: Base-Base interactions energy: -271.766 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.173 local terms energy: -124.012584 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -390.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872446 (E_RNA) where: Base-Base interactions energy: -266.619 where: short stacking energy: -125.745 Base-Backbone interact. energy: -0.625 local terms energy: -123.628313 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -19.550 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -370.031510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.031510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.031510 (E_RNA) where: Base-Base interactions energy: -247.490 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.341 local terms energy: -122.201502 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -385.132347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.132347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.132347 (E_RNA) where: Base-Base interactions energy: -268.705 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.005 local terms energy: -116.423116 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -364.372953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.372953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.372953 (E_RNA) where: Base-Base interactions energy: -248.416 where: short stacking energy: -110.009 Base-Backbone interact. energy: -0.000 local terms energy: -115.956357 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.152 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: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -325.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.029147 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -99.861 Base-Backbone interact. energy: -0.736 local terms energy: -101.001770 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -347.494062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.494062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.494062 (E_RNA) where: Base-Base interactions energy: -234.365 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.242 local terms energy: -112.887779 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -234.984741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.984741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.984741 (E_RNA) where: Base-Base interactions energy: -146.699 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.656 local terms energy: -87.629872 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -18.546 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: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -115.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.703256 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.442 local terms energy: -74.132281 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -116.642472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.642472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.642472 (E_RNA) where: Base-Base interactions energy: -34.533 where: short stacking energy: -29.988 Base-Backbone interact. energy: 0.731 local terms energy: -82.840922 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -6.832 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: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -391.395688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395688 (E_RNA) where: Base-Base interactions energy: -262.385 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.002 local terms energy: -129.008204 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.688 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: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -380.569414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.569414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.569414 (E_RNA) where: Base-Base interactions energy: -259.728 where: short stacking energy: -113.709 Base-Backbone interact. energy: -0.021 local terms energy: -120.820490 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.674 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -375.470744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.470744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470744 (E_RNA) where: Base-Base interactions energy: -258.020 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.001 local terms energy: -117.449516 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -378.882923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.882923 (E_RNA) where: Base-Base interactions energy: -258.781 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.072 local terms energy: -120.029841 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -366.628324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.628324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.628324 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.066 local terms energy: -113.334906 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -33.731 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: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -306.167041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.167041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.167041 (E_RNA) where: Base-Base interactions energy: -210.041 where: short stacking energy: -82.394 Base-Backbone interact. energy: -0.562 local terms energy: -95.564328 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -345.101506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101506 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -94.527 Base-Backbone interact. energy: -0.922 local terms energy: -112.334312 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -29.711 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: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -221.682183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.682183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.682183 (E_RNA) where: Base-Base interactions energy: -137.456 where: short stacking energy: -63.997 Base-Backbone interact. energy: 0.831 local terms energy: -85.056490 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -11.291 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: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -118.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.370547 (E_RNA) where: Base-Base interactions energy: -50.449 where: short stacking energy: -37.948 Base-Backbone interact. energy: -0.114 local terms energy: -67.807440 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -109.156078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.156078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156078 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -37.659 Base-Backbone interact. energy: -1.105 local terms energy: -65.997979 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -378.573412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.573412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.573412 (E_RNA) where: Base-Base interactions energy: -256.501 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.301 local terms energy: -121.770878 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -386.594334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594334 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.013 local terms energy: -130.245913 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -381.897099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.897099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.897099 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -122.835 Base-Backbone interact. energy: -0.792 local terms energy: -113.650452 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -389.104471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.104471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104471 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.469 local terms energy: -117.358854 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -370.747303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.747303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.747303 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.052 local terms energy: -120.951892 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -330.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.771171 (E_RNA) where: Base-Base interactions energy: -221.707 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.058 local terms energy: -109.005910 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -317.255093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.255093 (E_RNA) where: Base-Base interactions energy: -221.260 where: short stacking energy: -91.193 Base-Backbone interact. energy: -0.107 local terms energy: -95.888907 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -227.080532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.080532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.080532 (E_RNA) where: Base-Base interactions energy: -138.229 where: short stacking energy: -63.933 Base-Backbone interact. energy: -0.199 local terms energy: -88.651884 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -13.583 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -119.506877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.506877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.506877 (E_RNA) where: Base-Base interactions energy: -52.398 where: short stacking energy: -36.494 Base-Backbone interact. energy: 1.520 local terms energy: -68.628555 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.204 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: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -113.753773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.753773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.753773 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.520 local terms energy: -71.186983 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18411022 moves confirmed later: 20692507 all moves confirmed: 39103529 percent of confirmed moves: 4.887941 current total energy: -362.486824 recalc. total energy: -362.486824 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15816454 moves confirmed later: 17322955 all moves confirmed: 33139409 percent of confirmed moves: 4.142426 current total energy: -352.460312 recalc. total energy: -352.460312 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15731522 moves confirmed later: 17192860 all moves confirmed: 32924382 percent of confirmed moves: 4.115548 current total energy: -365.710969 recalc. total energy: -365.710969 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 36931884 moves confirmed later: 44857574 all moves confirmed: 81789458 percent of confirmed moves: 10.223682 current total energy: -286.415198 recalc. total energy: -286.415198 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 19303569 moves confirmed later: 21880700 all moves confirmed: 41184269 percent of confirmed moves: 5.148034 current total energy: -321.087151 recalc. total energy: -321.087151 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 19032070 moves confirmed later: 21494733 all moves confirmed: 40526803 percent of confirmed moves: 5.065850 current total energy: -314.073787 recalc. total energy: -314.073787 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 20759628 moves confirmed later: 23857528 all moves confirmed: 44617156 percent of confirmed moves: 5.577145 current total energy: -221.704590 recalc. total energy: -221.704590 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 40082405 moves confirmed later: 49014866 all moves confirmed: 89097271 percent of confirmed moves: 11.137159 current total energy: -138.477125 recalc. total energy: -138.477125 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27518853 moves confirmed later: 32594134 all moves confirmed: 60112987 percent of confirmed moves: 7.514123 current total energy: -60.776890 recalc. total energy: -60.776890 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 38131136 moves confirmed later: 46304093 all moves confirmed: 84435229 percent of confirmed moves: 10.554404 current total energy: -28.960423 recalc. total energy: -28.960423 out arg RESULTS//1/rna-6099dd44_01 Time of doing 8000000 iterations: 3494.122 seconds