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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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/job2-d29c032b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/job2-d29c032b/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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -117.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499748 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.238 local terms energy: -70.816005 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -116.444832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.444832 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -34.908 Base-Backbone interact. energy: 0.415 local terms energy: -62.300982 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.528649 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -38.334 Base-Backbone interact. energy: -1.115 local terms energy: -77.315386 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -98.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846420 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.190 local terms energy: -61.507599 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -138.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.452963 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.066 local terms energy: -81.762428 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -153.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.155658 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.495 local terms energy: -71.525238 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -136.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.704446 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.254 local terms energy: -64.200499 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -2.402 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -160.987100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987100 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -36.566 Base-Backbone interact. energy: -1.700 local terms energy: -85.605406 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -162.792256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792256 (E_RNA) where: Base-Base interactions energy: -100.062 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.226 local terms energy: -62.503912 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.695076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695076 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.257 local terms energy: -79.239870 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -111.495275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.495275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.495275 (E_RNA) where: Base-Base interactions energy: -40.139 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.302 local terms energy: -71.053988 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -349.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.693780 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.140 local terms energy: -107.131780 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -331.247987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247987 (E_RNA) where: Base-Base interactions energy: -222.798 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.066 local terms energy: -108.384131 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -142.396236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.396236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.396236 (E_RNA) where: Base-Base interactions energy: -81.047 where: short stacking energy: -47.725 Base-Backbone interact. energy: -0.112 local terms energy: -61.236628 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -131.797783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.797783 (E_RNA) where: Base-Base interactions energy: -53.454 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.230 local terms energy: -78.113239 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -126.479351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.479351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.479351 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -28.884 Base-Backbone interact. energy: -1.676 local terms energy: -66.809914 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -109.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067351 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.304 local terms energy: -66.759069 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -115.157747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.157747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.157747 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.169 local terms energy: -71.401841 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -363.262819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.262819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.262819 (E_RNA) where: Base-Base interactions energy: -244.894 where: short stacking energy: -110.292 Base-Backbone interact. energy: -0.118 local terms energy: -118.250456 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -14.704 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -324.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641677 (E_RNA) where: Base-Base interactions energy: -217.711 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.178 local terms energy: -106.753171 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -137.172608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.172608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.172608 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.535 local terms energy: -76.123790 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -132.501872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.501872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.501872 (E_RNA) where: Base-Base interactions energy: -60.396 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.362 local terms energy: -71.743149 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -11.944 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -134.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843715 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.198 local terms energy: -75.481216 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.084 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -165.275406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.275406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.275406 (E_RNA) where: Base-Base interactions energy: -94.516 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.645 local terms energy: -70.114085 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.645901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.645901 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.703 local terms energy: -70.271399 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -376.390182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.390182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.390182 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.662 local terms energy: -118.429920 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -328.558387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.558387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.558387 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -85.754 Base-Backbone interact. energy: 0.556 local terms energy: -108.042316 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -143.726843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.726843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.726843 (E_RNA) where: Base-Base interactions energy: -72.801 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.075 local terms energy: -70.851281 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -135.309336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.309336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.309336 (E_RNA) where: Base-Base interactions energy: -65.121 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.380 local terms energy: -69.808697 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 0.913 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: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -118.915677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.915677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.915677 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -41.216 Base-Backbone interact. energy: 0.747 local terms energy: -67.552437 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: 2.401 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: 10 Temperature: 1.300000 Total energy: -136.918322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.918322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.918322 (E_RNA) where: Base-Base interactions energy: -70.936 where: short stacking energy: -36.647 Base-Backbone interact. energy: -1.834 local terms energy: -64.148006 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.254 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -108.459764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.459764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.459764 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -37.896 Base-Backbone interact. energy: -1.017 local terms energy: -64.402279 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: 0.657 tors. eta vs tors. theta energy: -7.127 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: 11 Temperature: 0.900000 Total energy: -378.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366018 (E_RNA) where: Base-Base interactions energy: -249.363 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.019 local terms energy: -128.983482 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -339.843324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.843324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.843324 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.415 local terms energy: -113.447613 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.137 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -133.569646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.569646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.569646 (E_RNA) where: Base-Base interactions energy: -48.470 where: short stacking energy: -48.470 Base-Backbone interact. energy: -1.095 local terms energy: -84.004483 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -131.576453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.576453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.576453 (E_RNA) where: Base-Base interactions energy: -52.486 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.356 local terms energy: -78.734756 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.279 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -122.045787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.045787 (E_RNA) where: Base-Base interactions energy: -60.701 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.109 local terms energy: -61.235597 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -129.965468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.965468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.965468 (E_RNA) where: Base-Base interactions energy: -49.262 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.060 local terms energy: -80.643416 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -8.813 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -95.008905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.008905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.008905 (E_RNA) where: Base-Base interactions energy: -44.644 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.017 local terms energy: -50.348411 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: 4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -398.812474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.812474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.812474 (E_RNA) where: Base-Base interactions energy: -272.879 where: short stacking energy: -121.867 Base-Backbone interact. energy: 0.120 local terms energy: -126.052810 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -339.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690870 (E_RNA) where: Base-Base interactions energy: -231.297 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.016 local terms energy: -108.377860 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -29.920 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -254.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748042 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.826 local terms energy: -94.725647 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.482 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -133.919939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.919939 (E_RNA) where: Base-Base interactions energy: -50.518 where: short stacking energy: -47.455 Base-Backbone interact. energy: -0.425 local terms energy: -82.977028 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -126.519707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519707 (E_RNA) where: Base-Base interactions energy: -52.408 where: short stacking energy: -48.361 Base-Backbone interact. energy: -0.210 local terms energy: -73.902353 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -150.748658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.748658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.748658 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.853 local terms energy: -82.463130 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -118.844236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.844236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.844236 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.740 local terms energy: -70.196135 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -116.736068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.736068 (E_RNA) where: Base-Base interactions energy: -44.562 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.093 local terms energy: -72.082043 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -384.607852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607852 (E_RNA) where: Base-Base interactions energy: -261.594 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.042 local terms energy: -122.972327 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -17.975 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -353.926194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.926194 (E_RNA) where: Base-Base interactions energy: -245.635 where: short stacking energy: -97.619 Base-Backbone interact. energy: -1.313 local terms energy: -106.978289 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -242.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658042 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.737 local terms energy: -102.646567 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -155.540721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.540721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.540721 (E_RNA) where: Base-Base interactions energy: -71.259 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.675 local terms energy: -83.607361 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -139.775414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.775414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.775414 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.093 local terms energy: -85.327026 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -125.007827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.007827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.007827 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.523 local terms energy: -77.894266 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -118.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134578 (E_RNA) where: Base-Base interactions energy: -49.605 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.253 local terms energy: -68.277290 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -109.397346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.397346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.397346 (E_RNA) where: Base-Base interactions energy: -28.807 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.066 local terms energy: -80.525223 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -363.987750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.987750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987750 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.122 local terms energy: -116.415998 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -391.112295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.112295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.112295 (E_RNA) where: Base-Base interactions energy: -262.691 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.279 local terms energy: -128.141755 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -253.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341710 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.238 local terms energy: -101.083365 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -204.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498871 (E_RNA) where: Base-Base interactions energy: -118.996 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.834 local terms energy: -84.668192 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -144.704412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.704412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.704412 (E_RNA) where: Base-Base interactions energy: -55.657 where: short stacking energy: -40.091 Base-Backbone interact. energy: -0.156 local terms energy: -88.891278 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -123.844331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.844331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.844331 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.573 local terms energy: -74.266425 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -128.328177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.328177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.328177 (E_RNA) where: Base-Base interactions energy: -53.776 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.424 local terms energy: -74.127829 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -122.792355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.792355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.792355 (E_RNA) where: Base-Base interactions energy: -37.754 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.190 local terms energy: -84.848334 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -107.224823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.224823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.224823 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.592 local terms energy: -60.094263 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -356.728318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.728318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.728318 (E_RNA) where: Base-Base interactions energy: -236.284 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.363 local terms energy: -120.081442 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -383.991408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.991408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.991408 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.028 local terms energy: -122.855827 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -257.131970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.131970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.131970 (E_RNA) where: Base-Base interactions energy: -153.190 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.288 local terms energy: -103.654100 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -194.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.794418 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.761 local terms energy: -67.838563 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.658 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -147.630804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.630804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.630804 (E_RNA) where: Base-Base interactions energy: -65.073 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.497 local terms energy: -82.060598 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -153.855750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.855750 (E_RNA) where: Base-Base interactions energy: -61.707 where: short stacking energy: -41.728 Base-Backbone interact. energy: -0.386 local terms energy: -91.762764 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -6.822 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -122.324405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.324405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.324405 (E_RNA) where: Base-Base interactions energy: -52.726 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.232 local terms energy: -69.365889 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -1.676 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: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -119.896273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.896273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.896273 (E_RNA) where: Base-Base interactions energy: -50.809 where: short stacking energy: -41.365 Base-Backbone interact. energy: -0.385 local terms energy: -68.701772 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -5.568 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -117.867602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.867602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.867602 (E_RNA) where: Base-Base interactions energy: -60.526 where: short stacking energy: -32.286 Base-Backbone interact. energy: -0.373 local terms energy: -56.968849 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: 3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -393.958036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958036 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.790 local terms energy: -125.404537 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -359.909402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.909402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.909402 (E_RNA) where: Base-Base interactions energy: -243.205 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.733 local terms energy: -115.971352 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -14.403 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -239.850555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850555 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -79.624 Base-Backbone interact. energy: -1.439 local terms energy: -91.392325 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -152.602685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.602685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.602685 (E_RNA) where: Base-Base interactions energy: -56.171 where: short stacking energy: -56.171 Base-Backbone interact. energy: -0.394 local terms energy: -96.036912 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -154.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.325854 (E_RNA) where: Base-Base interactions energy: -77.689 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.066 local terms energy: -76.570721 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -12.502 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -126.058200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.058200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.058200 (E_RNA) where: Base-Base interactions energy: -52.479 where: short stacking energy: -40.088 Base-Backbone interact. energy: -0.728 local terms energy: -72.851276 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -2.890 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: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -125.687948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.687948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.687948 (E_RNA) where: Base-Base interactions energy: -46.704 where: short stacking energy: -41.128 Base-Backbone interact. energy: -0.651 local terms energy: -78.333026 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -137.183918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.183918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.183918 (E_RNA) where: Base-Base interactions energy: -56.442 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.446 local terms energy: -80.295781 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -125.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.548741 (E_RNA) where: Base-Base interactions energy: -49.542 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.091 local terms energy: -75.915321 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -390.916682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.916682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.916682 (E_RNA) where: Base-Base interactions energy: -269.733 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.849 local terms energy: -120.335062 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -343.798678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.798678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.798678 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.493 local terms energy: -107.864983 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -255.724888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.724888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.724888 (E_RNA) where: Base-Base interactions energy: -157.128 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.678 local terms energy: -97.918654 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -152.915450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.915450 (E_RNA) where: Base-Base interactions energy: -72.419 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.029 local terms energy: -80.525226 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -151.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.670408 (E_RNA) where: Base-Base interactions energy: -63.074 where: short stacking energy: -55.489 Base-Backbone interact. energy: 4.339 local terms energy: -92.936279 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -141.987864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.987864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.987864 (E_RNA) where: Base-Base interactions energy: -53.723 where: short stacking energy: -53.474 Base-Backbone interact. energy: -0.081 local terms energy: -88.184068 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -15.090 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -123.339953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.339953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.339953 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -34.487 Base-Backbone interact. energy: -1.725 local terms energy: -68.959834 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -2.242 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -113.730739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.730739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.730739 (E_RNA) where: Base-Base interactions energy: -47.827 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.197 local terms energy: -65.706994 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: 4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -116.026462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.026462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.026462 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.332 local terms energy: -59.365578 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -387.721286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.721286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.721286 (E_RNA) where: Base-Base interactions energy: -266.522 where: short stacking energy: -114.734 Base-Backbone interact. energy: -1.374 local terms energy: -119.825891 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -11.457 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -346.660225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.660225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.660225 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.127 local terms energy: -109.642431 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -247.733724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.733724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.733724 (E_RNA) where: Base-Base interactions energy: -154.980 where: short stacking energy: -76.932 Base-Backbone interact. energy: -1.253 local terms energy: -91.500711 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -17.543 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: 18 Temperature: 1.100000 Total energy: -179.280518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.280518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.280518 (E_RNA) where: Base-Base interactions energy: -95.753 where: short stacking energy: -63.398 Base-Backbone interact. energy: -0.057 local terms energy: -83.470787 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -13.833 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -156.197163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.197163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.197163 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -68.002 Base-Backbone interact. energy: -0.176 local terms energy: -85.895116 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -136.094098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.094098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.094098 (E_RNA) where: Base-Base interactions energy: -59.172 where: short stacking energy: -48.106 Base-Backbone interact. energy: -0.224 local terms energy: -76.698265 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -130.198436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.198436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.198436 (E_RNA) where: Base-Base interactions energy: -52.171 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.303 local terms energy: -77.723808 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -128.508700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.508700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.508700 (E_RNA) where: Base-Base interactions energy: -54.983 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.177 local terms energy: -73.349085 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: 3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -113.756000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.756000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.756000 (E_RNA) where: Base-Base interactions energy: -41.063 where: short stacking energy: -39.281 Base-Backbone interact. energy: -0.216 local terms energy: -72.477101 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -1.956 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -385.589113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589113 (E_RNA) where: Base-Base interactions energy: -258.066 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.092 local terms energy: -127.431134 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -359.696063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.696063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.696063 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -98.276 Base-Backbone interact. energy: 0.138 local terms energy: -120.290537 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.077 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -237.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.179236 (E_RNA) where: Base-Base interactions energy: -147.249 where: short stacking energy: -71.120 Base-Backbone interact. energy: -1.118 local terms energy: -88.811590 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -17.318 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -164.940569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.940569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.940569 (E_RNA) where: Base-Base interactions energy: -74.926 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.125 local terms energy: -89.889724 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -137.150824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.150824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.150824 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.305 local terms energy: -81.660821 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -10.371 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -119.524481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.524481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.524481 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -49.879 Base-Backbone interact. energy: -0.410 local terms energy: -69.235402 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.346 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -116.731453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.731453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.731453 (E_RNA) where: Base-Base interactions energy: -47.301 where: short stacking energy: -37.129 Base-Backbone interact. energy: -0.871 local terms energy: -68.560119 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -112.927022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.927022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.927022 (E_RNA) where: Base-Base interactions energy: -39.078 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.160 local terms energy: -73.689079 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -105.623573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.623573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.623573 (E_RNA) where: Base-Base interactions energy: -37.220 where: short stacking energy: -34.092 Base-Backbone interact. energy: -0.643 local terms energy: -67.760722 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -394.993078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.993078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.993078 (E_RNA) where: Base-Base interactions energy: -260.172 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.700 local terms energy: -134.121087 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -356.840813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.840813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.840813 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.026 local terms energy: -112.009301 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -30.829 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -247.729173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.729173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.729173 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.088 local terms energy: -96.589317 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -172.361803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.361803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.361803 (E_RNA) where: Base-Base interactions energy: -81.885 where: short stacking energy: -48.094 Base-Backbone interact. energy: -2.057 local terms energy: -88.419797 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -7.880 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -124.605163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.605163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.605163 (E_RNA) where: Base-Base interactions energy: -41.807 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.445 local terms energy: -82.353572 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -6.886 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -136.169950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.169950 (E_RNA) where: Base-Base interactions energy: -53.272 where: short stacking energy: -46.400 Base-Backbone interact. energy: 1.142 local terms energy: -84.039699 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -8.188 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -133.203672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.203672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.203672 (E_RNA) where: Base-Base interactions energy: -52.091 where: short stacking energy: -52.091 Base-Backbone interact. energy: -0.338 local terms energy: -80.773951 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -11.242 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -118.340726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.340726 (E_RNA) where: Base-Base interactions energy: -50.693 where: short stacking energy: -35.594 Base-Backbone interact. energy: 1.159 local terms energy: -68.807112 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -118.482993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.482993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.482993 (E_RNA) where: Base-Base interactions energy: -49.663 where: short stacking energy: -37.213 Base-Backbone interact. energy: 0.154 local terms energy: -68.974306 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -387.478062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.478062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478062 (E_RNA) where: Base-Base interactions energy: -257.793 where: short stacking energy: -117.679 Base-Backbone interact. energy: -1.231 local terms energy: -128.454678 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -352.584740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.584740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.584740 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.058 local terms energy: -121.091856 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -237.679336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.679336 (E_RNA) where: Base-Base interactions energy: -135.319 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.608 local terms energy: -101.752357 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -166.056930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.056930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.056930 (E_RNA) where: Base-Base interactions energy: -80.316 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.457 local terms energy: -85.283993 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -13.980 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -131.921942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.921942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.921942 (E_RNA) where: Base-Base interactions energy: -58.720 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.340 local terms energy: -72.861788 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -9.934 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -132.380015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.380015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.380015 (E_RNA) where: Base-Base interactions energy: -48.815 where: short stacking energy: -34.402 Base-Backbone interact. energy: -1.114 local terms energy: -82.451478 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -11.913 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -125.423698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.423698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.423698 (E_RNA) where: Base-Base interactions energy: -49.155 where: short stacking energy: -45.839 Base-Backbone interact. energy: -0.990 local terms energy: -75.278895 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -103.290200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.290200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290200 (E_RNA) where: Base-Base interactions energy: -28.725 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.171 local terms energy: -74.394253 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -105.875959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.875959 (E_RNA) where: Base-Base interactions energy: -47.174 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.296 local terms energy: -58.405238 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -391.905345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905345 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.004 local terms energy: -126.792382 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -376.568881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.568881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568881 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.678 local terms energy: -109.154528 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -346.355983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.355983 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -106.241 Base-Backbone interact. energy: -0.009 local terms energy: -122.443187 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -228.948771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.948771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948771 (E_RNA) where: Base-Base interactions energy: -131.702 where: short stacking energy: -79.422 Base-Backbone interact. energy: -0.154 local terms energy: -97.093139 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -18.084 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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -197.030620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.030620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.030620 (E_RNA) where: Base-Base interactions energy: -115.115 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.401 local terms energy: -81.514072 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -141.005801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.005801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.005801 (E_RNA) where: Base-Base interactions energy: -60.917 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.097 local terms energy: -79.991836 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -7.190 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -132.621200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.621200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.621200 (E_RNA) where: Base-Base interactions energy: -59.715 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.405 local terms energy: -72.502030 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -126.990963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.990963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.990963 (E_RNA) where: Base-Base interactions energy: -49.696 where: short stacking energy: -34.417 Base-Backbone interact. energy: 2.106 local terms energy: -79.401098 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -115.938207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.938207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.938207 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.936 local terms energy: -64.182490 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -0.387 tors. eta vs tors. theta energy: -10.003 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: 22 Temperature: 1.350000 Total energy: -120.481241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.481241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.481241 (E_RNA) where: Base-Base interactions energy: -40.945 where: short stacking energy: -36.122 Base-Backbone interact. energy: -0.116 local terms energy: -79.421090 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -12.326 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958540 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.405 local terms energy: -132.319043 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.477 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -394.144106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144106 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -115.965 Base-Backbone interact. energy: -3.053 local terms energy: -130.115038 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -340.510376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.510376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.510376 (E_RNA) where: Base-Base interactions energy: -222.890 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.081 local terms energy: -117.539755 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -237.219707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.219707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.219707 (E_RNA) where: Base-Base interactions energy: -136.898 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.424 local terms energy: -99.897861 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -230.927220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.927220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.927220 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -80.567 Base-Backbone interact. energy: 3.179 local terms energy: -100.831424 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -7.860 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -136.419653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.419653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.419653 (E_RNA) where: Base-Base interactions energy: -57.704 where: short stacking energy: -38.780 Base-Backbone interact. energy: -1.005 local terms energy: -77.709854 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -4.288 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -124.334714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.334714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.334714 (E_RNA) where: Base-Base interactions energy: -49.576 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.168 local terms energy: -74.590192 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -112.812416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.812416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.812416 (E_RNA) where: Base-Base interactions energy: -52.627 where: short stacking energy: -24.403 Base-Backbone interact. energy: -0.282 local terms energy: -59.904158 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -11.788 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -110.379601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.379601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.379601 (E_RNA) where: Base-Base interactions energy: -41.033 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.386 local terms energy: -68.960265 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -108.057977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.057977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.057977 (E_RNA) where: Base-Base interactions energy: -31.957 where: short stacking energy: -31.957 Base-Backbone interact. energy: 1.067 local terms energy: -77.168566 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -396.908455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908455 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.026 local terms energy: -128.823250 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -387.848841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.848841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.848841 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -120.023 Base-Backbone interact. energy: -0.018 local terms energy: -118.506574 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -346.150376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.150376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.150376 (E_RNA) where: Base-Base interactions energy: -229.647 where: short stacking energy: -95.369 Base-Backbone interact. energy: -0.815 local terms energy: -115.687968 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -269.502858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502858 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -100.195 Base-Backbone interact. energy: 0.111 local terms energy: -112.185981 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -236.631679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.631679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.631679 (E_RNA) where: Base-Base interactions energy: -129.877 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.012 local terms energy: -106.741996 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -22.907 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -160.116333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.116333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.116333 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.052 local terms energy: -86.660033 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -132.319503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.319503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.319503 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -55.254 Base-Backbone interact. energy: 0.026 local terms energy: -72.862828 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -8.000 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -124.224083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.224083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.224083 (E_RNA) where: Base-Base interactions energy: -60.916 where: short stacking energy: -31.333 Base-Backbone interact. energy: 3.459 local terms energy: -66.767318 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: 0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -106.769569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.769569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.769569 (E_RNA) where: Base-Base interactions energy: -37.820 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.607 local terms energy: -68.342806 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 0.729 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: 24 Temperature: 1.350000 Total energy: -99.550655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.550655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.550655 (E_RNA) where: Base-Base interactions energy: -26.192 where: short stacking energy: -26.192 Base-Backbone interact. energy: -1.559 local terms energy: -71.799559 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -8.805 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -396.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.895336 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.093 local terms energy: -127.037994 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -381.078598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.078598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078598 (E_RNA) where: Base-Base interactions energy: -262.914 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.889 local terms energy: -117.275928 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -338.195372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.195372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195372 (E_RNA) where: Base-Base interactions energy: -222.651 where: short stacking energy: -87.818 Base-Backbone interact. energy: -0.264 local terms energy: -115.280443 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -239.779670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.779670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779670 (E_RNA) where: Base-Base interactions energy: -138.281 where: short stacking energy: -78.138 Base-Backbone interact. energy: -0.330 local terms energy: -101.169117 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -223.829744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.829744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829744 (E_RNA) where: Base-Base interactions energy: -124.370 where: short stacking energy: -67.489 Base-Backbone interact. energy: -0.162 local terms energy: -99.298366 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -133.415932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.415932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.415932 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.285 local terms energy: -85.525282 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -137.852987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.852987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.852987 (E_RNA) where: Base-Base interactions energy: -54.393 where: short stacking energy: -36.384 Base-Backbone interact. energy: 0.785 local terms energy: -84.244679 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -136.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.483134 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -44.435 Base-Backbone interact. energy: -0.035 local terms energy: -88.385822 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -11.712 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -125.265319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.265319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.265319 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -40.709 Base-Backbone interact. energy: -0.216 local terms energy: -82.839650 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -103.854918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.854918 (E_RNA) where: Base-Base interactions energy: -44.973 where: short stacking energy: -19.761 Base-Backbone interact. energy: 0.008 local terms energy: -58.889427 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: 6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -395.449189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.449189 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.029 local terms energy: -130.166749 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.174 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -391.510229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.510229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.510229 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.193 local terms energy: -127.636324 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -343.491671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.491671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.491671 (E_RNA) where: Base-Base interactions energy: -237.524 where: short stacking energy: -93.273 Base-Backbone interact. energy: -0.834 local terms energy: -105.133994 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -26.456 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -236.426430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.426430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.426430 (E_RNA) where: Base-Base interactions energy: -133.628 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.462 local terms energy: -102.336730 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -211.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.960690 (E_RNA) where: Base-Base interactions energy: -125.565 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.404 local terms energy: -85.991980 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -134.962948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.962948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.962948 (E_RNA) where: Base-Base interactions energy: -59.214 where: short stacking energy: -28.683 Base-Backbone interact. energy: -2.186 local terms energy: -73.563395 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -137.872635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.872635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.872635 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -47.252 Base-Backbone interact. energy: -0.398 local terms energy: -87.873326 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -129.487636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.487636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.487636 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -37.291 Base-Backbone interact. energy: 1.940 local terms energy: -63.490642 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: 1.948 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -102.133711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.133711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.133711 (E_RNA) where: Base-Base interactions energy: -34.012 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.440 local terms energy: -67.682322 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -113.906186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906186 (E_RNA) where: Base-Base interactions energy: -55.819 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.566 local terms energy: -57.521933 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -396.159537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.159537 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.292 local terms energy: -127.885325 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.668 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: 27 Temperature: 0.950000 Total energy: -385.606906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.606906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.606906 (E_RNA) where: Base-Base interactions energy: -255.849 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.508 local terms energy: -129.249308 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -37.317 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: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -349.659627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.659627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.659627 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.680 local terms energy: -111.596256 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -240.004376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.004376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.004376 (E_RNA) where: Base-Base interactions energy: -139.747 where: short stacking energy: -74.191 Base-Backbone interact. energy: 0.139 local terms energy: -100.395911 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -229.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.995467 (E_RNA) where: Base-Base interactions energy: -136.899 where: short stacking energy: -76.297 Base-Backbone interact. energy: -1.055 local terms energy: -92.042112 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -20.185 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -142.325362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.325362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.325362 (E_RNA) where: Base-Base interactions energy: -51.296 where: short stacking energy: -47.530 Base-Backbone interact. energy: -1.444 local terms energy: -89.585135 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -151.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.259954 (E_RNA) where: Base-Base interactions energy: -66.862 where: short stacking energy: -35.769 Base-Backbone interact. energy: -0.672 local terms energy: -83.726018 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -2.021 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -122.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.196479 (E_RNA) where: Base-Base interactions energy: -42.269 where: short stacking energy: -38.917 Base-Backbone interact. energy: -0.132 local terms energy: -79.795386 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -120.362665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.362665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.362665 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.224 local terms energy: -69.609054 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -117.471004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.471004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.471004 (E_RNA) where: Base-Base interactions energy: -49.970 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.094 local terms energy: -67.407138 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -0.220 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -397.990501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.990501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.990501 (E_RNA) where: Base-Base interactions energy: -272.161 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.008 local terms energy: -125.821445 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.244 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: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -382.758977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.758977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.758977 (E_RNA) where: Base-Base interactions energy: -263.499 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.095 local terms energy: -119.164559 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -356.993964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.993964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.993964 (E_RNA) where: Base-Base interactions energy: -238.207 where: short stacking energy: -95.271 Base-Backbone interact. energy: -0.044 local terms energy: -118.743272 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -251.493353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.493353 (E_RNA) where: Base-Base interactions energy: -144.327 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.134 local terms energy: -107.032057 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -25.084 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -143.907912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.907912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.907912 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.234 local terms energy: -72.205018 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -190.419206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.419206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.419206 (E_RNA) where: Base-Base interactions energy: -96.246 where: short stacking energy: -63.106 Base-Backbone interact. energy: -0.220 local terms energy: -93.953121 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -132.010406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.010406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.010406 (E_RNA) where: Base-Base interactions energy: -62.258 where: short stacking energy: -31.664 Base-Backbone interact. energy: -0.748 local terms energy: -69.003732 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: 4.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -153.252558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.252558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.252558 (E_RNA) where: Base-Base interactions energy: -79.916 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.331 local terms energy: -73.005217 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -2.957 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: 28 Temperature: 1.300000 Total energy: -114.539210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.539210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.539210 (E_RNA) where: Base-Base interactions energy: -42.058 where: short stacking energy: -37.038 Base-Backbone interact. energy: -0.504 local terms energy: -71.977326 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -110.968132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.968132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.968132 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.074 local terms energy: -63.348941 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -390.256274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.256274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.256274 (E_RNA) where: Base-Base interactions energy: -264.382 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.425 local terms energy: -125.449115 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -389.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.828965 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.649 local terms energy: -122.806519 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -35.604 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -352.021025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.021025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.021025 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.606 local terms energy: -110.112267 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -255.160895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.160895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.160895 (E_RNA) where: Base-Base interactions energy: -150.105 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.857 local terms energy: -104.199262 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -13.637 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -171.927206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.927206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.927206 (E_RNA) where: Base-Base interactions energy: -77.832 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.470 local terms energy: -93.624680 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -12.614 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -175.538105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.538105 (E_RNA) where: Base-Base interactions energy: -93.453 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.398 local terms energy: -81.686259 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -127.297789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.297789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.297789 (E_RNA) where: Base-Base interactions energy: -49.289 where: short stacking energy: -37.601 Base-Backbone interact. energy: -0.203 local terms energy: -77.805697 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -143.438773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.438773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.438773 (E_RNA) where: Base-Base interactions energy: -59.874 where: short stacking energy: -43.932 Base-Backbone interact. energy: -1.006 local terms energy: -82.558708 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -121.322459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.322459 (E_RNA) where: Base-Base interactions energy: -50.331 where: short stacking energy: -29.240 Base-Backbone interact. energy: 0.223 local terms energy: -71.214214 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: 0.956 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -113.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284125 (E_RNA) where: Base-Base interactions energy: -45.914 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.096 local terms energy: -67.274264 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -12.251 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -390.860678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860678 (E_RNA) where: Base-Base interactions energy: -264.346 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.198 local terms energy: -126.316052 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -390.808092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.808092 (E_RNA) where: Base-Base interactions energy: -270.480 where: short stacking energy: -120.884 Base-Backbone interact. energy: -0.621 local terms energy: -119.707348 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -347.370949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.370949 (E_RNA) where: Base-Base interactions energy: -226.625 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.196 local terms energy: -120.550206 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -270.331088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.331088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331088 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.012 local terms energy: -115.872469 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -204.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.249002 (E_RNA) where: Base-Base interactions energy: -113.659 where: short stacking energy: -66.175 Base-Backbone interact. energy: -0.296 local terms energy: -90.294414 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -12.332 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -130.913435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.913435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.913435 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -51.438 Base-Backbone interact. energy: 0.183 local terms energy: -70.161591 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -146.964270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.964270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.964270 (E_RNA) where: Base-Base interactions energy: -75.195 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.340 local terms energy: -71.429601 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -123.017263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.017263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.017263 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.061 local terms energy: -75.896595 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -111.877128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.877128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.877128 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -37.757 Base-Backbone interact. energy: -0.914 local terms energy: -69.895505 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -139.652680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.652680 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -47.368 Base-Backbone interact. energy: -1.865 local terms energy: -64.247797 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -10.208 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: 31 Temperature: 0.900000 Total energy: -391.109393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.109393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.109393 (E_RNA) where: Base-Base interactions energy: -261.730 where: short stacking energy: -120.047 Base-Backbone interact. energy: -0.906 local terms energy: -128.473827 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -380.902356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.902356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.902356 (E_RNA) where: Base-Base interactions energy: -257.524 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.016 local terms energy: -123.362312 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -345.970262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.970262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.970262 (E_RNA) where: Base-Base interactions energy: -232.972 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.491 local terms energy: -112.507297 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -269.502047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502047 (E_RNA) where: Base-Base interactions energy: -158.449 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.379 local terms energy: -110.674036 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -211.102158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.102158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.102158 (E_RNA) where: Base-Base interactions energy: -135.595 where: short stacking energy: -65.328 Base-Backbone interact. energy: 0.137 local terms energy: -75.644092 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -145.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.053999 (E_RNA) where: Base-Base interactions energy: -60.930 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.227 local terms energy: -83.897067 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -156.725777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.725777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.725777 (E_RNA) where: Base-Base interactions energy: -78.879 where: short stacking energy: -56.637 Base-Backbone interact. energy: 0.395 local terms energy: -78.242069 where: bonds (distance) C4'-P energy: -9.720 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -130.410727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.410727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.410727 (E_RNA) where: Base-Base interactions energy: -53.178 where: short stacking energy: -35.174 Base-Backbone interact. energy: 1.066 local terms energy: -78.299343 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -134.888066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.888066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.888066 (E_RNA) where: Base-Base interactions energy: -51.565 where: short stacking energy: -50.060 Base-Backbone interact. energy: 0.573 local terms energy: -83.896010 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -104.063835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.063835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.063835 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.461 local terms energy: -75.757356 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -391.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.534328 (E_RNA) where: Base-Base interactions energy: -266.945 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.000 local terms energy: -124.588870 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.049 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -390.141908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.141908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.141908 (E_RNA) where: Base-Base interactions energy: -266.569 where: short stacking energy: -123.251 Base-Backbone interact. energy: -0.002 local terms energy: -123.570869 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -278.903148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.903148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.903148 (E_RNA) where: Base-Base interactions energy: -166.452 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.009 local terms energy: -112.441423 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -328.119939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.119939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.119939 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.074 local terms energy: -99.773326 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -222.020776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.020776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.020776 (E_RNA) where: Base-Base interactions energy: -121.385 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.072 local terms energy: -100.564715 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -20.166 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -138.531759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.531759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.531759 (E_RNA) where: Base-Base interactions energy: -55.397 where: short stacking energy: -54.068 Base-Backbone interact. energy: 0.549 local terms energy: -83.684272 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -135.758262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.758262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.758262 (E_RNA) where: Base-Base interactions energy: -55.974 where: short stacking energy: -39.768 Base-Backbone interact. energy: -0.687 local terms energy: -79.097527 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -15.195 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -121.877296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.877296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.877296 (E_RNA) where: Base-Base interactions energy: -59.012 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.275 local terms energy: -62.590704 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -117.921004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.921004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.921004 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.178 local terms energy: -71.247376 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.990081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.990081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.990081 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.356 local terms energy: -71.051676 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -8.626 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -389.265978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.265978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.265978 (E_RNA) where: Base-Base interactions energy: -266.021 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.592 local terms energy: -122.652642 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -393.029602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029602 (E_RNA) where: Base-Base interactions energy: -265.195 where: short stacking energy: -118.634 Base-Backbone interact. energy: -0.088 local terms energy: -127.747110 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -270.663072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.663072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.663072 (E_RNA) where: Base-Base interactions energy: -170.675 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.377 local terms energy: -99.611191 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -25.930 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -303.583477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.583477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.583477 (E_RNA) where: Base-Base interactions energy: -211.128 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.361 local terms energy: -92.094296 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -195.708423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.708423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.708423 (E_RNA) where: Base-Base interactions energy: -108.177 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.688 local terms energy: -86.843497 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -145.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.778135 (E_RNA) where: Base-Base interactions energy: -65.459 where: short stacking energy: -51.906 Base-Backbone interact. energy: 1.486 local terms energy: -81.805425 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -135.078889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.078889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.078889 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.210 local terms energy: -80.466137 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -116.852268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852268 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -52.564 Base-Backbone interact. energy: 0.009 local terms energy: -64.296831 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -4.155 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: 33 Temperature: 1.300000 Total energy: -107.545157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.545157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.545157 (E_RNA) where: Base-Base interactions energy: -38.542 where: short stacking energy: -33.708 Base-Backbone interact. energy: 1.408 local terms energy: -70.411687 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -118.429504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.429504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.429504 (E_RNA) where: Base-Base interactions energy: -37.660 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.323 local terms energy: -80.446986 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: 3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -389.453366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.453366 (E_RNA) where: Base-Base interactions energy: -264.623 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.002 local terms energy: -124.829086 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -392.056940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.056940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.056940 (E_RNA) where: Base-Base interactions energy: -269.111 where: short stacking energy: -120.499 Base-Backbone interact. energy: 0.027 local terms energy: -122.972611 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -320.200151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.200151 (E_RNA) where: Base-Base interactions energy: -216.626 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.220 local terms energy: -103.353290 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -30.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -256.070571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.070571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070571 (E_RNA) where: Base-Base interactions energy: -147.458 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.009 local terms energy: -108.603978 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -223.917164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.917164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.917164 (E_RNA) where: Base-Base interactions energy: -126.138 where: short stacking energy: -68.259 Base-Backbone interact. energy: -2.093 local terms energy: -95.686230 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -139.925261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925261 (E_RNA) where: Base-Base interactions energy: -63.738 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.902 local terms energy: -75.285032 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.835 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -147.381005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.381005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.381005 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.329 local terms energy: -78.134229 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -122.880298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.880298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.880298 (E_RNA) where: Base-Base interactions energy: -50.097 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.365 local terms energy: -72.417959 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -116.526247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.526247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.526247 (E_RNA) where: Base-Base interactions energy: -48.975 where: short stacking energy: -39.732 Base-Backbone interact. energy: -0.391 local terms energy: -67.160444 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -115.858509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.858509 (E_RNA) where: Base-Base interactions energy: -35.058 where: short stacking energy: -23.451 Base-Backbone interact. energy: -0.252 local terms energy: -80.548370 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: 5.557 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -399.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.086718 (E_RNA) where: Base-Base interactions energy: -269.189 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.002 local terms energy: -129.896114 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -388.594885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.594885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.594885 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -123.887 Base-Backbone interact. energy: 1.077 local terms energy: -122.558380 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -325.475189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475189 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -99.288 Base-Backbone interact. energy: -0.288 local terms energy: -105.339877 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -250.911908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.911908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.911908 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -96.317 Base-Backbone interact. energy: 1.253 local terms energy: -106.747704 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -224.250080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.250080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.250080 (E_RNA) where: Base-Base interactions energy: -141.070 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.317 local terms energy: -82.862486 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -7.507 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: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -147.267158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267158 (E_RNA) where: Base-Base interactions energy: -72.668 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.217 local terms energy: -74.381814 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.254 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -163.967776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.967776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.967776 (E_RNA) where: Base-Base interactions energy: -86.191 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.522 local terms energy: -77.254748 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.748 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: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -127.757146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.757146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.757146 (E_RNA) where: Base-Base interactions energy: -44.010 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.162 local terms energy: -83.585432 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -116.073522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.073522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.073522 (E_RNA) where: Base-Base interactions energy: -47.590 where: short stacking energy: -36.835 Base-Backbone interact. energy: 0.607 local terms energy: -69.090998 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -113.803969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.803969 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -40.247 Base-Backbone interact. energy: -0.261 local terms energy: -67.788995 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -396.904315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.904315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.904315 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.117 local terms energy: -127.966401 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -388.446501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.446501 (E_RNA) where: Base-Base interactions energy: -267.321 where: short stacking energy: -120.018 Base-Backbone interact. energy: -0.004 local terms energy: -121.121939 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -331.052034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052034 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.999 local terms energy: -109.671463 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -23.351 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -235.917445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.917445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.917445 (E_RNA) where: Base-Base interactions energy: -137.514 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.249 local terms energy: -98.154104 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -19.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -212.545526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545526 (E_RNA) where: Base-Base interactions energy: -124.568 where: short stacking energy: -58.783 Base-Backbone interact. energy: 1.214 local terms energy: -89.191530 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -132.453960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.453960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.453960 (E_RNA) where: Base-Base interactions energy: -50.909 where: short stacking energy: -45.090 Base-Backbone interact. energy: -0.469 local terms energy: -81.076051 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -232.409719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409719 (E_RNA) where: Base-Base interactions energy: -143.309 where: short stacking energy: -59.914 Base-Backbone interact. energy: -1.201 local terms energy: -87.900119 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -140.219563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.219563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.219563 (E_RNA) where: Base-Base interactions energy: -60.318 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.292 local terms energy: -79.609329 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -107.534492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.534492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.534492 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.423 local terms energy: -64.072850 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -113.959546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.959546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.959546 (E_RNA) where: Base-Base interactions energy: -41.556 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.273 local terms energy: -72.129912 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -392.067557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.067557 (E_RNA) where: Base-Base interactions energy: -262.195 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.284 local terms energy: -129.589123 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -383.118845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.118845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.118845 (E_RNA) where: Base-Base interactions energy: -270.526 where: short stacking energy: -110.343 Base-Backbone interact. energy: -0.060 local terms energy: -112.532851 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -329.078404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.078404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.078404 (E_RNA) where: Base-Base interactions energy: -218.326 where: short stacking energy: -92.369 Base-Backbone interact. energy: -0.198 local terms energy: -110.554749 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -239.245191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.245191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.245191 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -83.061 Base-Backbone interact. energy: 2.853 local terms energy: -103.685392 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -25.030 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -200.802684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.802684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802684 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -61.172 Base-Backbone interact. energy: 2.675 local terms energy: -84.899642 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -12.466 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -252.428694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.428694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.428694 (E_RNA) where: Base-Base interactions energy: -162.310 where: short stacking energy: -76.262 Base-Backbone interact. energy: 1.231 local terms energy: -91.350425 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -155.637765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.637765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.637765 (E_RNA) where: Base-Base interactions energy: -80.867 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.200 local terms energy: -74.570659 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -119.102581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.102581 (E_RNA) where: Base-Base interactions energy: -45.672 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.806 local terms energy: -72.624842 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.272 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -113.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.598189 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -31.030 Base-Backbone interact. energy: -0.285 local terms energy: -74.792127 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -14.000 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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -98.177459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.177459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.177459 (E_RNA) where: Base-Base interactions energy: -34.356 where: short stacking energy: -24.284 Base-Backbone interact. energy: -0.081 local terms energy: -63.740135 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -390.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.110071 (E_RNA) where: Base-Base interactions energy: -257.838 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.006 local terms energy: -132.265764 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.451 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -381.935040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935040 (E_RNA) where: Base-Base interactions energy: -258.351 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.098 local terms energy: -123.486317 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -334.697650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.697650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.697650 (E_RNA) where: Base-Base interactions energy: -222.715 where: short stacking energy: -101.393 Base-Backbone interact. energy: -0.610 local terms energy: -111.372219 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.980 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -238.818895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.818895 (E_RNA) where: Base-Base interactions energy: -139.918 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.395 local terms energy: -98.505464 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -15.881 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -289.462007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.462007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.462007 (E_RNA) where: Base-Base interactions energy: -184.865 where: short stacking energy: -99.693 Base-Backbone interact. energy: -0.003 local terms energy: -104.594443 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -178.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.840163 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -59.576 Base-Backbone interact. energy: -1.607 local terms energy: -67.959947 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -8.270 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: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -126.188534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.188534 (E_RNA) where: Base-Base interactions energy: -55.314 where: short stacking energy: -49.956 Base-Backbone interact. energy: -0.293 local terms energy: -70.581080 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -120.597408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.597408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.597408 (E_RNA) where: Base-Base interactions energy: -48.548 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.280 local terms energy: -71.769666 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -9.895 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -113.430841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.430841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.430841 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -39.792 Base-Backbone interact. energy: -0.122 local terms energy: -70.989321 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -110.390727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.390727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.390727 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.226 local terms energy: -66.144427 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -3.228 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -386.468102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468102 (E_RNA) where: Base-Base interactions energy: -268.945 where: short stacking energy: -110.825 Base-Backbone interact. energy: -0.676 local terms energy: -116.847402 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -387.651980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.651980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.651980 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.282 local terms energy: -126.940910 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -325.240167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240167 (E_RNA) where: Base-Base interactions energy: -213.831 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.335 local terms energy: -111.074252 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -306.893509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.893509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.893509 (E_RNA) where: Base-Base interactions energy: -199.118 where: short stacking energy: -83.753 Base-Backbone interact. energy: 0.552 local terms energy: -108.328041 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -241.702882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.702882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.702882 (E_RNA) where: Base-Base interactions energy: -151.184 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.068 local terms energy: -90.450738 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -189.799507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.799507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.799507 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.144 local terms energy: -85.949032 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -134.541168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.541168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.541168 (E_RNA) where: Base-Base interactions energy: -63.520 where: short stacking energy: -62.365 Base-Backbone interact. energy: 0.187 local terms energy: -71.207543 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -13.485 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -137.795703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.795703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.795703 (E_RNA) where: Base-Base interactions energy: -55.703 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.414 local terms energy: -81.678639 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -117.897609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.897609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.897609 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.242 local terms energy: -69.235003 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -98.045203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.045203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.045203 (E_RNA) where: Base-Base interactions energy: -39.498 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.207 local terms energy: -58.339942 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 1.971 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -395.425263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.425263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.425263 (E_RNA) where: Base-Base interactions energy: -268.097 where: short stacking energy: -122.180 Base-Backbone interact. energy: -0.585 local terms energy: -126.743997 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.864 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: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -385.307404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.307404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.307404 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.030 local terms energy: -123.008155 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -342.209772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.209772 (E_RNA) where: Base-Base interactions energy: -222.431 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.052 local terms energy: -119.726397 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -315.798458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.798458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.798458 (E_RNA) where: Base-Base interactions energy: -213.769 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.842 local terms energy: -101.187547 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -201.166711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.166711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.166711 (E_RNA) where: Base-Base interactions energy: -107.558 where: short stacking energy: -72.137 Base-Backbone interact. energy: -0.192 local terms energy: -93.416447 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -172.300283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.300283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.300283 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.034 local terms energy: -87.067422 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -11.176 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -139.130890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.130890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.130890 (E_RNA) where: Base-Base interactions energy: -54.315 where: short stacking energy: -32.557 Base-Backbone interact. energy: 0.090 local terms energy: -84.905879 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -8.090 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: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -121.135467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135467 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.294 local terms energy: -76.374128 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -122.747935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.747935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.747935 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -49.829 Base-Backbone interact. energy: -1.037 local terms energy: -71.614859 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -104.367281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.367281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.367281 (E_RNA) where: Base-Base interactions energy: -43.110 where: short stacking energy: -31.565 Base-Backbone interact. energy: -2.066 local terms energy: -59.191445 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: 4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -389.704277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.704277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704277 (E_RNA) where: Base-Base interactions energy: -272.723 where: short stacking energy: -117.109 Base-Backbone interact. energy: -0.777 local terms energy: -116.204107 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -382.088893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.088893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.088893 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.121 local terms energy: -115.798714 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -361.634520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634520 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.025 local terms energy: -117.541700 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -302.646992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.646992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.646992 (E_RNA) where: Base-Base interactions energy: -198.850 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.527 local terms energy: -103.269621 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -24.547 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -244.998883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998883 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -69.171 Base-Backbone interact. energy: 0.365 local terms energy: -90.807252 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -134.317900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.317900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.317900 (E_RNA) where: Base-Base interactions energy: -52.625 where: short stacking energy: -52.625 Base-Backbone interact. energy: -0.135 local terms energy: -81.558422 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -10.242 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -160.998149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.998149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.998149 (E_RNA) where: Base-Base interactions energy: -87.051 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.144 local terms energy: -73.802709 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -129.420716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.420716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.420716 (E_RNA) where: Base-Base interactions energy: -67.759 where: short stacking energy: -43.412 Base-Backbone interact. energy: -0.366 local terms energy: -61.296150 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.516 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -114.779555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.779555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.779555 (E_RNA) where: Base-Base interactions energy: -35.970 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.357 local terms energy: -78.452835 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -108.869644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.869644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.869644 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -30.834 Base-Backbone interact. energy: -0.884 local terms energy: -67.730694 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: 1.030 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -400.502748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.502748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.502748 (E_RNA) where: Base-Base interactions energy: -274.847 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.012 local terms energy: -125.644440 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.891 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: 42 Temperature: 0.950000 Total energy: -380.257884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.257884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.257884 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.245 local terms energy: -119.402530 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -363.737637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.737637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.737637 (E_RNA) where: Base-Base interactions energy: -247.946 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.483 local terms energy: -115.308598 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -312.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387145 (E_RNA) where: Base-Base interactions energy: -206.556 where: short stacking energy: -95.222 Base-Backbone interact. energy: -0.558 local terms energy: -105.272446 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -13.996 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -226.508502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508502 (E_RNA) where: Base-Base interactions energy: -135.465 where: short stacking energy: -72.810 Base-Backbone interact. energy: 1.344 local terms energy: -92.387209 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -130.810285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.810285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.810285 (E_RNA) where: Base-Base interactions energy: -52.355 where: short stacking energy: -34.195 Base-Backbone interact. energy: 0.225 local terms energy: -78.680631 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -152.259791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.259791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.259791 (E_RNA) where: Base-Base interactions energy: -78.863 where: short stacking energy: -45.778 Base-Backbone interact. energy: -0.067 local terms energy: -73.330380 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -114.774172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.774172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.774172 (E_RNA) where: Base-Base interactions energy: -36.938 where: short stacking energy: -35.967 Base-Backbone interact. energy: -0.018 local terms energy: -77.818023 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -110.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.340441 (E_RNA) where: Base-Base interactions energy: -38.648 where: short stacking energy: -30.567 Base-Backbone interact. energy: -0.225 local terms energy: -71.467216 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.673 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -107.567359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.567359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.567359 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -40.264 Base-Backbone interact. energy: 1.124 local terms energy: -68.248360 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -392.511219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.511219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.511219 (E_RNA) where: Base-Base interactions energy: -265.647 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.574 local terms energy: -126.289459 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.079 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: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -387.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552855 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.865 local terms energy: -124.304296 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -384.826128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.826128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.826128 (E_RNA) where: Base-Base interactions energy: -263.304 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.103 local terms energy: -121.419515 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -326.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.054758 (E_RNA) where: Base-Base interactions energy: -221.365 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.077 local terms energy: -104.612822 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -223.130233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.130233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.130233 (E_RNA) where: Base-Base interactions energy: -142.074 where: short stacking energy: -80.975 Base-Backbone interact. energy: -0.656 local terms energy: -80.400625 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -17.669 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: 43 Temperature: 1.150000 Total energy: -132.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.721918 (E_RNA) where: Base-Base interactions energy: -54.539 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.184 local terms energy: -77.999277 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -137.643356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.643356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.643356 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -43.038 Base-Backbone interact. energy: -0.417 local terms energy: -72.486189 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -124.186664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.186664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.186664 (E_RNA) where: Base-Base interactions energy: -53.183 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.664 local terms energy: -70.340109 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -116.972730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.972730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.972730 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.388 local terms energy: -73.496437 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -105.672196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672196 (E_RNA) where: Base-Base interactions energy: -33.533 where: short stacking energy: -30.900 Base-Backbone interact. energy: 0.602 local terms energy: -72.741012 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -390.867641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.867641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867641 (E_RNA) where: Base-Base interactions energy: -265.594 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.041 local terms energy: -125.232656 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -32.507 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -385.878475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.878475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.878475 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.042 local terms energy: -122.926093 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -384.609036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.609036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609036 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.566 local terms energy: -122.546280 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -328.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287057 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.019 local terms energy: -104.138200 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -238.881411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.881411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.881411 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.156 local terms energy: -96.387896 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -139.993046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.993046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.993046 (E_RNA) where: Base-Base interactions energy: -62.785 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.330 local terms energy: -76.878434 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -140.634392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.634392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.634392 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.186 local terms energy: -88.485380 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -11.003 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: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -112.962487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.962487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.962487 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -25.751 Base-Backbone interact. energy: 0.640 local terms energy: -78.706527 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -118.677191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.677191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.677191 (E_RNA) where: Base-Base interactions energy: -39.569 where: short stacking energy: -26.319 Base-Backbone interact. energy: 2.583 local terms energy: -81.690844 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -122.294121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.294121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.294121 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.217 local terms energy: -80.001615 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -3.876 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: 45 Temperature: 0.900000 Total energy: -393.691386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.691386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.691386 (E_RNA) where: Base-Base interactions energy: -274.418 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.175 local terms energy: -119.098708 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -391.130285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.130285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.130285 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.801 local terms energy: -126.333987 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -367.452545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.452545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.452545 (E_RNA) where: Base-Base interactions energy: -249.499 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.122 local terms energy: -117.831473 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -326.334944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.334944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.334944 (E_RNA) where: Base-Base interactions energy: -213.423 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.411 local terms energy: -112.501006 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -217.664524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.664524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.664524 (E_RNA) where: Base-Base interactions energy: -122.463 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.315 local terms energy: -94.887150 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -10.213 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -153.496849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.496849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.496849 (E_RNA) where: Base-Base interactions energy: -61.479 where: short stacking energy: -48.838 Base-Backbone interact. energy: 2.935 local terms energy: -94.952607 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -123.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.018665 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -42.580 Base-Backbone interact. energy: 0.200 local terms energy: -71.640428 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -126.217761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.217761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.217761 (E_RNA) where: Base-Base interactions energy: -60.635 where: short stacking energy: -44.900 Base-Backbone interact. energy: -0.074 local terms energy: -65.509344 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -3.069 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -115.556047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.556047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.556047 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.435 local terms energy: -76.661655 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -9.727 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -107.163202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.163202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.163202 (E_RNA) where: Base-Base interactions energy: -34.742 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.261 local terms energy: -72.160226 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -5.618 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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -389.144435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.144435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.144435 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.001 local terms energy: -126.717188 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -396.753291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.753291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.753291 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.005 local terms energy: -128.452360 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -339.125098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125098 (E_RNA) where: Base-Base interactions energy: -233.993 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.342 local terms energy: -104.789610 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -363.026862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.026862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.026862 (E_RNA) where: Base-Base interactions energy: -239.123 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.016 local terms energy: -123.887794 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -204.898310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.898310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.898310 (E_RNA) where: Base-Base interactions energy: -112.655 where: short stacking energy: -62.650 Base-Backbone interact. energy: 1.108 local terms energy: -93.351205 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -12.438 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -138.588467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.588467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.588467 (E_RNA) where: Base-Base interactions energy: -45.670 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.470 local terms energy: -92.448607 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -17.159 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -128.849404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.849404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.849404 (E_RNA) where: Base-Base interactions energy: -64.346 where: short stacking energy: -27.931 Base-Backbone interact. energy: -0.407 local terms energy: -64.096901 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -128.242520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.242520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.242520 (E_RNA) where: Base-Base interactions energy: -45.711 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.269 local terms energy: -82.263422 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -119.123247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.123247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.123247 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.093 local terms energy: -72.153212 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -100.017065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.017065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.017065 (E_RNA) where: Base-Base interactions energy: -28.141 where: short stacking energy: -24.908 Base-Backbone interact. energy: -0.355 local terms energy: -71.521262 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -16.724 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -389.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256804 (E_RNA) where: Base-Base interactions energy: -262.311 where: short stacking energy: -119.942 Base-Backbone interact. energy: -1.072 local terms energy: -125.873865 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -389.681183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.681183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.681183 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.041 local terms energy: -130.392320 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -38.920 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -349.054660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054660 (E_RNA) where: Base-Base interactions energy: -241.511 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.350 local terms energy: -107.193196 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -31.921 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -367.108020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.108020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.108020 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -106.936 Base-Backbone interact. energy: -0.005 local terms energy: -119.451868 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -211.820207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.820207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.820207 (E_RNA) where: Base-Base interactions energy: -120.609 where: short stacking energy: -66.187 Base-Backbone interact. energy: -2.260 local terms energy: -88.951681 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -15.127 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: 47 Temperature: 1.150000 Total energy: -159.233634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.233634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.233634 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -49.472 Base-Backbone interact. energy: -2.247 local terms energy: -86.263967 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -141.430596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.430596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.430596 (E_RNA) where: Base-Base interactions energy: -54.895 where: short stacking energy: -48.226 Base-Backbone interact. energy: -0.173 local terms energy: -86.362375 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -124.068852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.068852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.068852 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -37.602 Base-Backbone interact. energy: -0.534 local terms energy: -81.884321 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -5.628 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -125.064311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.064311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.064311 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -40.904 Base-Backbone interact. energy: 0.374 local terms energy: -78.150943 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -112.311965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.311965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.311965 (E_RNA) where: Base-Base interactions energy: -37.957 where: short stacking energy: -37.957 Base-Backbone interact. energy: 0.191 local terms energy: -74.546425 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -390.604953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604953 (E_RNA) where: Base-Base interactions energy: -273.793 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.008 local terms energy: -116.804387 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -388.786733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.786733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.786733 (E_RNA) where: Base-Base interactions energy: -264.373 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.019 local terms energy: -124.394420 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -381.593415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.593415 (E_RNA) where: Base-Base interactions energy: -257.405 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.004 local terms energy: -124.184415 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -342.495261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.495261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.495261 (E_RNA) where: Base-Base interactions energy: -235.232 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.282 local terms energy: -106.981309 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -219.837270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.837270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.837270 (E_RNA) where: Base-Base interactions energy: -142.828 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.370 local terms energy: -76.639980 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -184.145131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.145131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.145131 (E_RNA) where: Base-Base interactions energy: -97.583 where: short stacking energy: -71.806 Base-Backbone interact. energy: 2.689 local terms energy: -89.251166 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -129.184507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.184507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.184507 (E_RNA) where: Base-Base interactions energy: -46.145 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.402 local terms energy: -82.637669 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -118.910683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.910683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.910683 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.254 local terms energy: -73.520678 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -102.665292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.665292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.665292 (E_RNA) where: Base-Base interactions energy: -31.833 where: short stacking energy: -22.167 Base-Backbone interact. energy: 0.437 local terms energy: -71.269844 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -133.529390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.529390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.529390 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.359 local terms energy: -69.809776 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -390.223176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.223176 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.003 local terms energy: -123.548407 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.700 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -383.562569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.562569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562569 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.003 local terms energy: -126.324227 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -379.843671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.843671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843671 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.010 local terms energy: -124.605556 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -17.887 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -337.926740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.926740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.926740 (E_RNA) where: Base-Base interactions energy: -224.489 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.774 local terms energy: -112.664114 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -213.050895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.050895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.050895 (E_RNA) where: Base-Base interactions energy: -125.752 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.054 local terms energy: -87.244939 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -203.308440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.308440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.308440 (E_RNA) where: Base-Base interactions energy: -113.887 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.001 local terms energy: -89.419758 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -135.111320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.111320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.111320 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.230 local terms energy: -83.627169 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -116.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.682474 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -39.090 Base-Backbone interact. energy: -0.081 local terms energy: -71.858508 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -11.735 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -116.099693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.099693 (E_RNA) where: Base-Base interactions energy: -59.629 where: short stacking energy: -42.194 Base-Backbone interact. energy: -1.402 local terms energy: -55.068172 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -105.390484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.390484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.390484 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -25.844 Base-Backbone interact. energy: -0.380 local terms energy: -65.170739 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: 2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -402.605380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.605380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.605380 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.080 local terms energy: -128.329154 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -390.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133585 (E_RNA) where: Base-Base interactions energy: -265.519 where: short stacking energy: -120.524 Base-Backbone interact. energy: -0.676 local terms energy: -123.938308 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -39.666 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -379.867441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.867441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.867441 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.072 local terms energy: -118.095734 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -37.947 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -334.665705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.665705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.665705 (E_RNA) where: Base-Base interactions energy: -222.042 where: short stacking energy: -93.964 Base-Backbone interact. energy: -0.349 local terms energy: -112.273946 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -211.120676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.120676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120676 (E_RNA) where: Base-Base interactions energy: -111.479 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.043 local terms energy: -99.598354 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -207.469770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.469770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.469770 (E_RNA) where: Base-Base interactions energy: -125.943 where: short stacking energy: -67.968 Base-Backbone interact. energy: -0.236 local terms energy: -81.291575 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -119.767508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.767508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.767508 (E_RNA) where: Base-Base interactions energy: -48.256 where: short stacking energy: -23.586 Base-Backbone interact. energy: -0.308 local terms energy: -71.202888 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: 0.642 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -115.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.664522 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.528 local terms energy: -65.876517 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -0.200 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -147.103703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.103703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.103703 (E_RNA) where: Base-Base interactions energy: -64.452 where: short stacking energy: -44.071 Base-Backbone interact. energy: 0.265 local terms energy: -82.917434 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -111.803330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.803330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.803330 (E_RNA) where: Base-Base interactions energy: -32.305 where: short stacking energy: -20.239 Base-Backbone interact. energy: -0.434 local terms energy: -79.064224 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -392.844558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.844558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844558 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -125.852 Base-Backbone interact. energy: -0.027 local terms energy: -128.585725 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.606 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -397.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.949378 (E_RNA) where: Base-Base interactions energy: -270.889 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.635 local terms energy: -126.424969 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -37.057 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -379.575018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.575018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.575018 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.782 local terms energy: -120.214576 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -322.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.907021 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.368 local terms energy: -106.841497 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -208.900089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.900089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.900089 (E_RNA) where: Base-Base interactions energy: -115.335 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.443 local terms energy: -93.121474 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -11.786 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -214.129878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.129878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.129878 (E_RNA) where: Base-Base interactions energy: -122.460 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.371 local terms energy: -91.298980 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -129.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.122726 (E_RNA) where: Base-Base interactions energy: -54.116 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.053 local terms energy: -74.953831 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -163.308080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.308080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.308080 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -57.560 Base-Backbone interact. energy: -0.558 local terms energy: -75.371836 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -127.220539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.220539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.220539 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.201 local terms energy: -75.443802 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -14.317 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -112.798432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798432 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.317 local terms energy: -70.914715 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -18.484 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: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -395.098878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.098878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.098878 (E_RNA) where: Base-Base interactions energy: -266.133 where: short stacking energy: -119.325 Base-Backbone interact. energy: -0.001 local terms energy: -128.964990 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -386.335215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.335215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.335215 (E_RNA) where: Base-Base interactions energy: -265.081 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.287 local terms energy: -120.966720 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -17.185 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -366.615064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.615064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.615064 (E_RNA) where: Base-Base interactions energy: -252.332 where: short stacking energy: -105.660 Base-Backbone interact. energy: -0.011 local terms energy: -114.271737 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -338.091769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.091769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.091769 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -96.524 Base-Backbone interact. energy: -0.319 local terms energy: -108.801125 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -29.698 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -202.303330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.303330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.303330 (E_RNA) where: Base-Base interactions energy: -105.801 where: short stacking energy: -75.838 Base-Backbone interact. energy: -0.207 local terms energy: -96.295284 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -17.651 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -216.759318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.759318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.759318 (E_RNA) where: Base-Base interactions energy: -124.123 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.051 local terms energy: -92.585765 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -134.559379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.559379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.559379 (E_RNA) where: Base-Base interactions energy: -67.531 where: short stacking energy: -34.352 Base-Backbone interact. energy: 0.991 local terms energy: -68.019772 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -126.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.486970 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.757 local terms energy: -82.659480 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -119.746503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.746503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.746503 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.034 local terms energy: -75.594509 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -106.373211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.373211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.373211 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -39.068 Base-Backbone interact. energy: 2.020 local terms energy: -66.386859 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -400.267110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.267110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.267110 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -125.796 Base-Backbone interact. energy: -0.280 local terms energy: -128.706236 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -384.045253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.045253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.045253 (E_RNA) where: Base-Base interactions energy: -260.560 where: short stacking energy: -108.391 Base-Backbone interact. energy: -0.075 local terms energy: -123.410673 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -20.165 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -374.632656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.632656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.632656 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.063 local terms energy: -116.407462 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -324.652657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.652657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.652657 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.187 local terms energy: -107.685389 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -212.666102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.666102 (E_RNA) where: Base-Base interactions energy: -113.789 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.271 local terms energy: -98.606504 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -137.174656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.174656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.174656 (E_RNA) where: Base-Base interactions energy: -51.829 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.128 local terms energy: -85.217186 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -188.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398790 (E_RNA) where: Base-Base interactions energy: -105.689 where: short stacking energy: -58.514 Base-Backbone interact. energy: -0.372 local terms energy: -82.337334 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -9.655 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -133.958689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.958689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.958689 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.184 local terms energy: -87.542439 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -111.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.920692 (E_RNA) where: Base-Base interactions energy: -39.845 where: short stacking energy: -39.634 Base-Backbone interact. energy: 0.406 local terms energy: -72.481493 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -3.745 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -124.479815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.479815 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.301 local terms energy: -83.788148 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -390.564079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.564079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.564079 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -121.432 Base-Backbone interact. energy: -0.044 local terms energy: -133.812579 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -382.808860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.808860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808860 (E_RNA) where: Base-Base interactions energy: -265.391 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.206 local terms energy: -117.211879 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -379.675575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.675575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.675575 (E_RNA) where: Base-Base interactions energy: -255.998 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.370 local terms energy: -123.307583 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -345.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.231032 (E_RNA) where: Base-Base interactions energy: -233.438 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.179 local terms energy: -111.614189 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -208.006836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006836 (E_RNA) where: Base-Base interactions energy: -116.871 where: short stacking energy: -68.278 Base-Backbone interact. energy: -0.690 local terms energy: -90.446155 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -154.643491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.643491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.643491 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.409 local terms energy: -80.702842 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -218.419708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.419708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.419708 (E_RNA) where: Base-Base interactions energy: -146.294 where: short stacking energy: -85.817 Base-Backbone interact. energy: 0.249 local terms energy: -72.374645 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.672 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -18.077 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: 54 Temperature: 1.250000 Total energy: -125.594952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.594952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.594952 (E_RNA) where: Base-Base interactions energy: -43.238 where: short stacking energy: -34.148 Base-Backbone interact. energy: -0.481 local terms energy: -81.875621 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -137.007147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.007147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.007147 (E_RNA) where: Base-Base interactions energy: -65.525 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.112 local terms energy: -71.370482 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -107.259260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259260 (E_RNA) where: Base-Base interactions energy: -33.190 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.374 local terms energy: -73.695503 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -403.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.211548 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.002 local terms energy: -132.087693 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -384.092623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.092623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.092623 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.004 local terms energy: -128.786472 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.760 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: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -379.177225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.177225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.177225 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -114.185 Base-Backbone interact. energy: 0.121 local terms energy: -113.072950 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -313.627339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.627339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.627339 (E_RNA) where: Base-Base interactions energy: -205.334 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.007 local terms energy: -108.286310 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.343 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -182.726095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.726095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.726095 (E_RNA) where: Base-Base interactions energy: -95.525 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.586 local terms energy: -86.615021 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -224.468465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.468465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.468465 (E_RNA) where: Base-Base interactions energy: -129.694 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.510 local terms energy: -94.264959 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -121.192203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192203 (E_RNA) where: Base-Base interactions energy: -38.847 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.212 local terms energy: -82.133437 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -3.962 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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -135.189845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.189845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189845 (E_RNA) where: Base-Base interactions energy: -53.712 where: short stacking energy: -36.172 Base-Backbone interact. energy: -1.031 local terms energy: -80.446920 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -104.380715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.380715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.380715 (E_RNA) where: Base-Base interactions energy: -34.107 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.501 local terms energy: -69.773357 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -102.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.298179 (E_RNA) where: Base-Base interactions energy: -32.571 where: short stacking energy: -31.309 Base-Backbone interact. energy: -0.713 local terms energy: -69.014830 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -378.081706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.081706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081706 (E_RNA) where: Base-Base interactions energy: -254.839 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.226 local terms energy: -123.016731 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -395.065278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.065278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065278 (E_RNA) where: Base-Base interactions energy: -273.817 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.131 local terms energy: -121.117460 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -378.500355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.500355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.500355 (E_RNA) where: Base-Base interactions energy: -260.550 where: short stacking energy: -115.084 Base-Backbone interact. energy: -1.180 local terms energy: -116.770951 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -332.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.122876 (E_RNA) where: Base-Base interactions energy: -226.981 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.351 local terms energy: -104.791634 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -247.247161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.247161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.247161 (E_RNA) where: Base-Base interactions energy: -148.950 where: short stacking energy: -84.707 Base-Backbone interact. energy: 0.978 local terms energy: -99.275024 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -168.471558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.471558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.471558 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -48.593 Base-Backbone interact. energy: -0.711 local terms energy: -80.920652 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -6.759 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: 56 Temperature: 1.200000 Total energy: -140.779184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.779184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.779184 (E_RNA) where: Base-Base interactions energy: -51.531 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.144 local terms energy: -89.103412 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -127.094808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.094808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.094808 (E_RNA) where: Base-Base interactions energy: -45.031 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.152 local terms energy: -81.912021 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -10.305 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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -128.227374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.227374 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -37.731 Base-Backbone interact. energy: 0.888 local terms energy: -83.602683 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -101.366134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.366134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.366134 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -16.195 Base-Backbone interact. energy: -0.735 local terms energy: -62.858222 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: 6.297 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -378.701043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.701043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.701043 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.452 local terms energy: -125.976255 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -388.176716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.176716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.176716 (E_RNA) where: Base-Base interactions energy: -260.560 where: short stacking energy: -120.903 Base-Backbone interact. energy: -0.071 local terms energy: -127.545286 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -379.511543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.511543 (E_RNA) where: Base-Base interactions energy: -261.615 where: short stacking energy: -119.836 Base-Backbone interact. energy: -1.788 local terms energy: -116.107844 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -338.246995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.246995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.246995 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -107.526 Base-Backbone interact. energy: 0.356 local terms energy: -106.719710 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -248.908594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.908594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.908594 (E_RNA) where: Base-Base interactions energy: -147.284 where: short stacking energy: -83.219 Base-Backbone interact. energy: 0.009 local terms energy: -101.633555 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -183.746312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.746312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.746312 (E_RNA) where: Base-Base interactions energy: -100.855 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.233 local terms energy: -82.658259 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -15.667 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: 57 Temperature: 1.200000 Total energy: -127.340978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.340978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.340978 (E_RNA) where: Base-Base interactions energy: -46.394 where: short stacking energy: -41.415 Base-Backbone interact. energy: -1.140 local terms energy: -79.806669 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -3.806 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: 57 Temperature: 1.250000 Total energy: -132.972876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.972876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.972876 (E_RNA) where: Base-Base interactions energy: -58.441 where: short stacking energy: -34.560 Base-Backbone interact. energy: 0.418 local terms energy: -74.949671 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -110.412767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.412767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.412767 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -20.889 Base-Backbone interact. energy: 0.481 local terms energy: -66.452527 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 7.159 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -113.569764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.569764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.569764 (E_RNA) where: Base-Base interactions energy: -47.435 where: short stacking energy: -40.360 Base-Backbone interact. energy: -0.247 local terms energy: -65.887231 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -382.895700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895700 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.001 local terms energy: -131.453322 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -394.241582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.241582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.241582 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.016 local terms energy: -128.851930 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -330.903751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.903751 (E_RNA) where: Base-Base interactions energy: -225.807 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.274 local terms energy: -104.822466 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -376.540263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.540263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.540263 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.173 local terms energy: -124.389395 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -235.374805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.374805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.374805 (E_RNA) where: Base-Base interactions energy: -134.257 where: short stacking energy: -82.179 Base-Backbone interact. energy: -0.471 local terms energy: -100.647258 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -143.523159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.523159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.523159 (E_RNA) where: Base-Base interactions energy: -50.891 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.051 local terms energy: -92.581203 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -200.622124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.622124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.622124 (E_RNA) where: Base-Base interactions energy: -111.226 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.015 local terms energy: -89.380503 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -123.917579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.917579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.917579 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -35.793 Base-Backbone interact. energy: 2.497 local terms energy: -77.822020 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -4.904 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -135.034283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.034283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.034283 (E_RNA) where: Base-Base interactions energy: -62.628 where: short stacking energy: -40.762 Base-Backbone interact. energy: -0.343 local terms energy: -72.063549 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: 1.323 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -104.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.388958 (E_RNA) where: Base-Base interactions energy: -38.450 where: short stacking energy: -19.202 Base-Backbone interact. energy: -0.722 local terms energy: -65.216525 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -378.127835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.127835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.127835 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -120.455 Base-Backbone interact. energy: 0.827 local terms energy: -120.743968 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.733 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: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -380.814005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.814005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.814005 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.877 local terms energy: -117.610293 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -32.399 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -335.030577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030577 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -92.886 Base-Backbone interact. energy: -0.113 local terms energy: -107.290976 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -390.107112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.107112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107112 (E_RNA) where: Base-Base interactions energy: -271.239 where: short stacking energy: -123.733 Base-Backbone interact. energy: -0.025 local terms energy: -118.843282 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -232.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617962 (E_RNA) where: Base-Base interactions energy: -146.147 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.078 local terms energy: -86.392473 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -208.274109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.274109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.274109 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -70.743 Base-Backbone interact. energy: 0.800 local terms energy: -82.868149 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -138.987263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.987263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.987263 (E_RNA) where: Base-Base interactions energy: -51.484 where: short stacking energy: -50.891 Base-Backbone interact. energy: 0.305 local terms energy: -87.808462 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.565 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -139.179326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.179326 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.326 local terms energy: -72.879833 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -4.607 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -109.792196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.792196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.792196 (E_RNA) where: Base-Base interactions energy: -39.226 where: short stacking energy: -35.080 Base-Backbone interact. energy: -0.948 local terms energy: -69.618231 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -109.944267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.944267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.944267 (E_RNA) where: Base-Base interactions energy: -36.624 where: short stacking energy: -24.485 Base-Backbone interact. energy: 1.669 local terms energy: -74.989282 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -14.273 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -390.133168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.133168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133168 (E_RNA) where: Base-Base interactions energy: -266.878 where: short stacking energy: -122.343 Base-Backbone interact. energy: -0.001 local terms energy: -123.254000 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -375.091937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.091937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091937 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.043 local terms energy: -118.148420 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -15.677 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -384.609220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.609220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609220 (E_RNA) where: Base-Base interactions energy: -259.009 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.004 local terms energy: -125.595881 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -324.489188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489188 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -85.230 Base-Backbone interact. energy: 0.409 local terms energy: -111.793431 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.144 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -214.352815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.352815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.352815 (E_RNA) where: Base-Base interactions energy: -121.523 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.714 local terms energy: -92.115637 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -211.387710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.387710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.387710 (E_RNA) where: Base-Base interactions energy: -129.761 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.427 local terms energy: -81.200473 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -134.095767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.095767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.095767 (E_RNA) where: Base-Base interactions energy: -57.843 where: short stacking energy: -42.143 Base-Backbone interact. energy: -1.635 local terms energy: -74.617776 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -118.761266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.761266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.761266 (E_RNA) where: Base-Base interactions energy: -46.050 where: short stacking energy: -42.923 Base-Backbone interact. energy: -1.486 local terms energy: -71.224582 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -13.414 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -116.969053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.969053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.969053 (E_RNA) where: Base-Base interactions energy: -37.227 where: short stacking energy: -35.365 Base-Backbone interact. energy: 1.652 local terms energy: -81.393448 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -14.330 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -97.447434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.447434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.447434 (E_RNA) where: Base-Base interactions energy: -40.835 where: short stacking energy: -26.865 Base-Backbone interact. energy: -0.613 local terms energy: -56.000021 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.466 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -399.464260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.464260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464260 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.280 local terms energy: -131.775918 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -388.855920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.855920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.855920 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.263 local terms energy: -125.714079 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -372.164018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.164018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.164018 (E_RNA) where: Base-Base interactions energy: -249.256 where: short stacking energy: -113.321 Base-Backbone interact. energy: -1.046 local terms energy: -121.862241 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -335.284740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.284740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.284740 (E_RNA) where: Base-Base interactions energy: -225.156 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.003 local terms energy: -110.125713 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -243.294531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.294531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.294531 (E_RNA) where: Base-Base interactions energy: -148.475 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.322 local terms energy: -94.497469 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -229.056558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.056558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.056558 (E_RNA) where: Base-Base interactions energy: -134.023 where: short stacking energy: -62.850 Base-Backbone interact. energy: 0.574 local terms energy: -95.607911 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -134.692037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.692037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.692037 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.322 local terms energy: -75.441875 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -124.122446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.122446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.122446 (E_RNA) where: Base-Base interactions energy: -56.324 where: short stacking energy: -40.953 Base-Backbone interact. energy: -0.235 local terms energy: -67.562996 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -1.266 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -113.515422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.515422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.515422 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -32.323 Base-Backbone interact. energy: -0.280 local terms energy: -67.970408 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -104.436457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436457 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.330 local terms energy: -61.604186 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: 4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -387.364759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.364759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364759 (E_RNA) where: Base-Base interactions energy: -261.113 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.186 local terms energy: -126.065892 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.849 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: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -393.621381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621381 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.002 local terms energy: -122.813524 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -325.441130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.441130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.441130 (E_RNA) where: Base-Base interactions energy: -221.249 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.444 local terms energy: -103.748125 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -367.164231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164231 (E_RNA) where: Base-Base interactions energy: -247.195 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.281 local terms energy: -119.688089 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -225.411863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.411863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411863 (E_RNA) where: Base-Base interactions energy: -128.526 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.177 local terms energy: -96.708784 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -18.754 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -213.904688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.904688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.904688 (E_RNA) where: Base-Base interactions energy: -122.725 where: short stacking energy: -64.352 Base-Backbone interact. energy: -0.074 local terms energy: -91.106019 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -12.645 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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -130.258493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.258493 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -41.483 Base-Backbone interact. energy: -0.043 local terms energy: -67.201331 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -1.900 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -114.187504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.187504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.187504 (E_RNA) where: Base-Base interactions energy: -41.982 where: short stacking energy: -42.480 Base-Backbone interact. energy: 0.478 local terms energy: -72.683247 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -120.574351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.574351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.574351 (E_RNA) where: Base-Base interactions energy: -55.573 where: short stacking energy: -30.318 Base-Backbone interact. energy: -0.417 local terms energy: -64.585042 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -103.699987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.699987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.699987 (E_RNA) where: Base-Base interactions energy: -49.410 where: short stacking energy: -33.557 Base-Backbone interact. energy: -0.774 local terms energy: -53.515961 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: 3.373 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -390.139866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.139866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.139866 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.610 local terms energy: -123.561648 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -378.531409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.531409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.531409 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.023 local terms energy: -127.892433 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -329.956053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.956053 (E_RNA) where: Base-Base interactions energy: -220.158 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.117 local terms energy: -109.681443 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -366.345125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.345125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.345125 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.014 local terms energy: -115.402478 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -235.957047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.957047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.957047 (E_RNA) where: Base-Base interactions energy: -145.978 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.017 local terms energy: -89.961684 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -197.200898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.200898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.200898 (E_RNA) where: Base-Base interactions energy: -110.868 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.011 local terms energy: -86.321217 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -18.835 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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -149.891982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.891982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.891982 (E_RNA) where: Base-Base interactions energy: -66.475 where: short stacking energy: -43.169 Base-Backbone interact. energy: -0.518 local terms energy: -82.898664 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -16.341 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -118.399144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399144 (E_RNA) where: Base-Base interactions energy: -41.429 where: short stacking energy: -37.104 Base-Backbone interact. energy: -0.378 local terms energy: -76.592286 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -17.162 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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -113.329655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.329655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.329655 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -27.749 Base-Backbone interact. energy: -1.382 local terms energy: -73.437504 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -102.677628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.677628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.677628 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.234 local terms energy: -62.638459 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -1.384 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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -390.706725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.706725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.706725 (E_RNA) where: Base-Base interactions energy: -265.042 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.080 local terms energy: -125.584788 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -388.302415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302415 (E_RNA) where: Base-Base interactions energy: -266.786 where: short stacking energy: -124.245 Base-Backbone interact. energy: -0.637 local terms energy: -120.879615 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -379.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.771552 (E_RNA) where: Base-Base interactions energy: -258.194 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.225 local terms energy: -121.351817 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -37.138 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -305.240419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.240419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.240419 (E_RNA) where: Base-Base interactions energy: -212.061 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.134 local terms energy: -93.045559 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -226.665419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.665419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.665419 (E_RNA) where: Base-Base interactions energy: -124.844 where: short stacking energy: -74.377 Base-Backbone interact. energy: -0.779 local terms energy: -101.042285 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -222.672413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.672413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.672413 (E_RNA) where: Base-Base interactions energy: -120.640 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.129 local terms energy: -101.903867 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.384 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -123.398368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.398368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.398368 (E_RNA) where: Base-Base interactions energy: -42.899 where: short stacking energy: -40.413 Base-Backbone interact. energy: -1.045 local terms energy: -79.454835 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -129.180410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.180410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.180410 (E_RNA) where: Base-Base interactions energy: -57.089 where: short stacking energy: -35.849 Base-Backbone interact. energy: -0.280 local terms energy: -71.810936 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -8.451 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: 64 Temperature: 1.300000 Total energy: -110.307862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.307862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.307862 (E_RNA) where: Base-Base interactions energy: -41.133 where: short stacking energy: -22.210 Base-Backbone interact. energy: -0.254 local terms energy: -68.921323 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: 4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -111.813824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.813824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.813824 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -37.447 Base-Backbone interact. energy: 2.131 local terms energy: -64.467958 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -393.200074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.200074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.200074 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.813 local terms energy: -126.261505 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.121 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -392.753534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.753534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.753534 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.045 local terms energy: -127.034969 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -373.082516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.082516 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.012 local terms energy: -120.132761 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -308.471867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.471867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.471867 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.174 local terms energy: -106.757716 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -233.587561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.587561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.587561 (E_RNA) where: Base-Base interactions energy: -138.053 where: short stacking energy: -72.110 Base-Backbone interact. energy: -1.028 local terms energy: -94.506953 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -21.266 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: 65 Temperature: 1.150000 Total energy: -136.792581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.792581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.792581 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.114 local terms energy: -81.758124 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -220.763622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.763622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.763622 (E_RNA) where: Base-Base interactions energy: -122.167 where: short stacking energy: -63.251 Base-Backbone interact. energy: -1.034 local terms energy: -97.562063 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -127.191970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.191970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.191970 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -43.857 Base-Backbone interact. energy: 0.012 local terms energy: -76.435080 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -4.824 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: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -118.498546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498546 (E_RNA) where: Base-Base interactions energy: -35.756 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.682 local terms energy: -82.060542 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -108.285402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.285402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.285402 (E_RNA) where: Base-Base interactions energy: -45.734 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.239 local terms energy: -62.311888 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -7.747 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -392.952382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.952382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.952382 (E_RNA) where: Base-Base interactions energy: -262.825 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.006 local terms energy: -130.121763 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -381.767455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.767455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.767455 (E_RNA) where: Base-Base interactions energy: -256.385 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.502 local terms energy: -124.880618 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -39.647 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: 66 Temperature: 1.000000 Total energy: -390.332655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.332655 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.002 local terms energy: -125.401107 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -37.524 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -316.784632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.784632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.784632 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -92.646 Base-Backbone interact. energy: 1.043 local terms energy: -112.662390 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -27.582 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -231.209151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.209151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.209151 (E_RNA) where: Base-Base interactions energy: -142.528 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.115 local terms energy: -88.566588 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -155.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.367491 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.941 local terms energy: -84.508677 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -198.377924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.377924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.377924 (E_RNA) where: Base-Base interactions energy: -110.764 where: short stacking energy: -54.429 Base-Backbone interact. energy: -0.911 local terms energy: -86.703563 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -167.715107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.715107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.715107 (E_RNA) where: Base-Base interactions energy: -91.571 where: short stacking energy: -46.187 Base-Backbone interact. energy: -0.232 local terms energy: -75.911816 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -138.775821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.775821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.775821 (E_RNA) where: Base-Base interactions energy: -68.640 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.321 local terms energy: -69.814509 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.111 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -102.484546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.484546 (E_RNA) where: Base-Base interactions energy: -26.804 where: short stacking energy: -26.774 Base-Backbone interact. energy: -0.146 local terms energy: -75.534535 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -403.765350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.765350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.765350 (E_RNA) where: Base-Base interactions energy: -275.207 where: short stacking energy: -121.370 Base-Backbone interact. energy: 1.470 local terms energy: -130.028185 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -399.059882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.059882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.059882 (E_RNA) where: Base-Base interactions energy: -274.886 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.376 local terms energy: -123.797935 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -371.275721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.275721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.275721 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.098 local terms energy: -116.297342 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -32.843 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -302.638210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638210 (E_RNA) where: Base-Base interactions energy: -211.382 where: short stacking energy: -83.468 Base-Backbone interact. energy: -0.697 local terms energy: -90.559377 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -239.898721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.898721 (E_RNA) where: Base-Base interactions energy: -149.038 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.112 local terms energy: -90.749023 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -202.319756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.319756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.319756 (E_RNA) where: Base-Base interactions energy: -117.116 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.190 local terms energy: -85.013358 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -151.112652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.112652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.112652 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -56.453 Base-Backbone interact. energy: -1.875 local terms energy: -77.981925 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -11.284 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -134.764652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.764652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.764652 (E_RNA) where: Base-Base interactions energy: -60.796 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.366 local terms energy: -73.603322 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -153.560767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.560767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.560767 (E_RNA) where: Base-Base interactions energy: -80.259 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.049 local terms energy: -73.252533 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -119.635988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.635988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.635988 (E_RNA) where: Base-Base interactions energy: -54.046 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.371 local terms energy: -65.219619 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -387.293667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.293667 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.147 local terms energy: -117.312829 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -370.809494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.809494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.809494 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.340 local terms energy: -121.235989 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -371.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472101 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.589 local terms energy: -120.702681 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -326.444141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444141 (E_RNA) where: Base-Base interactions energy: -226.440 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.590 local terms energy: -99.413166 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -29.685 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -227.394002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.394002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.394002 (E_RNA) where: Base-Base interactions energy: -138.865 where: short stacking energy: -78.149 Base-Backbone interact. energy: -0.116 local terms energy: -88.413081 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -199.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.860566 (E_RNA) where: Base-Base interactions energy: -122.402 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.551 local terms energy: -76.908056 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -122.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.023563 (E_RNA) where: Base-Base interactions energy: -46.402 where: short stacking energy: -46.402 Base-Backbone interact. energy: -1.418 local terms energy: -74.203433 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -122.522464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522464 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -41.935 Base-Backbone interact. energy: -0.235 local terms energy: -76.297463 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -133.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.634445 (E_RNA) where: Base-Base interactions energy: -58.342 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.185 local terms energy: -75.107506 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -100.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228443 (E_RNA) where: Base-Base interactions energy: -26.063 where: short stacking energy: -26.055 Base-Backbone interact. energy: -0.302 local terms energy: -73.863356 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -398.764558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.764558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.764558 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.057 local terms energy: -131.309387 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -383.779129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.779129 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.224 local terms energy: -124.437423 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -376.640618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640618 (E_RNA) where: Base-Base interactions energy: -255.083 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.523 local terms energy: -121.034667 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -336.160826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.160826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.160826 (E_RNA) where: Base-Base interactions energy: -231.266 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.615 local terms energy: -104.279888 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -234.046236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.046236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.046236 (E_RNA) where: Base-Base interactions energy: -133.541 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.114 local terms energy: -100.391214 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -19.899 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -208.164143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.164143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.164143 (E_RNA) where: Base-Base interactions energy: -136.000 where: short stacking energy: -52.420 Base-Backbone interact. energy: 1.316 local terms energy: -73.480385 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -128.712035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.712035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.712035 (E_RNA) where: Base-Base interactions energy: -57.587 where: short stacking energy: -38.142 Base-Backbone interact. energy: -0.453 local terms energy: -70.673032 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -131.722874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.722874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.722874 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.174 local terms energy: -81.659500 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -110.029506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.029506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.029506 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -25.658 Base-Backbone interact. energy: 0.481 local terms energy: -75.394216 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -101.451894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.451894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.451894 (E_RNA) where: Base-Base interactions energy: -29.381 where: short stacking energy: -29.381 Base-Backbone interact. energy: -1.178 local terms energy: -70.892246 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -5.913 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -392.924025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.924025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924025 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -114.075 Base-Backbone interact. energy: -0.005 local terms energy: -129.871649 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -377.785471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.785471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.785471 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -106.171 Base-Backbone interact. energy: -0.005 local terms energy: -122.241558 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -374.998026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998026 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.706 local terms energy: -115.155821 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -334.451877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.451877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.451877 (E_RNA) where: Base-Base interactions energy: -226.919 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.380 local terms energy: -107.152082 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -258.718841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.718841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.718841 (E_RNA) where: Base-Base interactions energy: -157.682 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.545 local terms energy: -100.492658 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -209.989639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.989639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.989639 (E_RNA) where: Base-Base interactions energy: -122.558 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.169 local terms energy: -87.262277 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -15.801 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: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -132.804974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.804974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.804974 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.162 local terms energy: -73.661099 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -127.599103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.599103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.599103 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.409 local terms energy: -71.819694 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.055 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: 70 Temperature: 1.300000 Total energy: -107.903526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.903526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.903526 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.073 local terms energy: -65.249717 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -98.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.246390 (E_RNA) where: Base-Base interactions energy: -25.526 where: short stacking energy: -24.983 Base-Backbone interact. energy: 0.319 local terms energy: -73.039390 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -394.835384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.835384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.835384 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.007 local terms energy: -128.805209 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.415 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -381.757846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.757846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.757846 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.200 local terms energy: -122.310316 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -381.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181312 (E_RNA) where: Base-Base interactions energy: -257.796 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.001 local terms energy: -123.384483 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -345.403099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.403099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.403099 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -86.598 Base-Backbone interact. energy: -0.154 local terms energy: -113.721869 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -265.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.831347 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -70.007 Base-Backbone interact. energy: -0.595 local terms energy: -113.901679 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.127 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -203.240149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.240149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.240149 (E_RNA) where: Base-Base interactions energy: -119.009 where: short stacking energy: -56.647 Base-Backbone interact. energy: 0.132 local terms energy: -84.362851 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -130.010861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.010861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.010861 (E_RNA) where: Base-Base interactions energy: -53.635 where: short stacking energy: -49.443 Base-Backbone interact. energy: -0.053 local terms energy: -76.323215 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -145.431078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.431078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.431078 (E_RNA) where: Base-Base interactions energy: -63.945 where: short stacking energy: -54.476 Base-Backbone interact. energy: -1.282 local terms energy: -80.204020 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -129.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.483185 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.233 local terms energy: -80.358329 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -116.952029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952029 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -37.173 Base-Backbone interact. energy: -1.205 local terms energy: -58.627408 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -382.049037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.049037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.049037 (E_RNA) where: Base-Base interactions energy: -256.886 where: short stacking energy: -111.316 Base-Backbone interact. energy: 0.256 local terms energy: -125.419601 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.748 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -378.969729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.969729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.969729 (E_RNA) where: Base-Base interactions energy: -259.431 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.064 local terms energy: -119.474343 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -381.758490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.758490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.758490 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.479 local terms energy: -123.289144 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -314.605989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.605989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.605989 (E_RNA) where: Base-Base interactions energy: -217.089 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.960 local terms energy: -96.557279 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -246.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.196914 (E_RNA) where: Base-Base interactions energy: -147.965 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.327 local terms energy: -97.905220 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -265.989815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.989815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.989815 (E_RNA) where: Base-Base interactions energy: -172.371 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.150 local terms energy: -93.469646 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -18.040 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -133.750062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.750062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.750062 (E_RNA) where: Base-Base interactions energy: -56.910 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.328 local terms energy: -76.512642 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -119.205087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.205087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.205087 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -31.531 Base-Backbone interact. energy: -0.164 local terms energy: -87.191475 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -129.167578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.167578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.167578 (E_RNA) where: Base-Base interactions energy: -47.859 where: short stacking energy: -37.636 Base-Backbone interact. energy: -2.417 local terms energy: -78.891410 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -104.000431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.000431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.000431 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.819 local terms energy: -64.410814 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -385.527298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.527298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.527298 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.279 local terms energy: -120.938610 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.956 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -389.073704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.073704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073704 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.007 local terms energy: -127.626863 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.866 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -376.625255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625255 (E_RNA) where: Base-Base interactions energy: -261.807 where: short stacking energy: -112.702 Base-Backbone interact. energy: 0.139 local terms energy: -114.957234 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -18.317 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -329.746577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.746577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.746577 (E_RNA) where: Base-Base interactions energy: -226.549 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.515 local terms energy: -102.682342 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -22.229 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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -247.036463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.036463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.036463 (E_RNA) where: Base-Base interactions energy: -138.005 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.382 local terms energy: -108.649537 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -19.889 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -269.807235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.807235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.807235 (E_RNA) where: Base-Base interactions energy: -181.204 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.904 local terms energy: -87.699247 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -11.646 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -133.354340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.354340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.354340 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -48.650 Base-Backbone interact. energy: -0.164 local terms energy: -84.540099 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -107.953677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953677 (E_RNA) where: Base-Base interactions energy: -31.599 where: short stacking energy: -27.168 Base-Backbone interact. energy: -0.367 local terms energy: -75.987817 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -126.586986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.586986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.586986 (E_RNA) where: Base-Base interactions energy: -57.697 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.181 local terms energy: -68.708641 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -105.387367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.387367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.387367 (E_RNA) where: Base-Base interactions energy: -36.934 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.226 local terms energy: -68.228120 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -403.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.667865 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -125.912 Base-Backbone interact. energy: -0.676 local terms energy: -132.154678 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -388.949475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.949475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.949475 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.002 local terms energy: -130.471962 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -372.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.841615 (E_RNA) where: Base-Base interactions energy: -254.298 where: short stacking energy: -115.417 Base-Backbone interact. energy: 0.062 local terms energy: -118.605992 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -318.347291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.347291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.347291 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -88.231 Base-Backbone interact. energy: -1.058 local terms energy: -92.340264 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -290.712460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.712460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.712460 (E_RNA) where: Base-Base interactions energy: -191.393 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.460 local terms energy: -98.858486 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -217.072512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.072512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.072512 (E_RNA) where: Base-Base interactions energy: -131.094 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.250 local terms energy: -85.728899 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -13.807 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -131.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.434795 (E_RNA) where: Base-Base interactions energy: -60.014 where: short stacking energy: -38.404 Base-Backbone interact. energy: 1.505 local terms energy: -72.926237 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -1.069 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -143.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.659468 (E_RNA) where: Base-Base interactions energy: -69.778 where: short stacking energy: -57.132 Base-Backbone interact. energy: -0.430 local terms energy: -73.451609 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -125.573552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.573552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.573552 (E_RNA) where: Base-Base interactions energy: -47.444 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.031 local terms energy: -78.099067 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -119.292299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.292299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.292299 (E_RNA) where: Base-Base interactions energy: -37.905 where: short stacking energy: -33.402 Base-Backbone interact. energy: -1.084 local terms energy: -80.303084 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -390.758103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.758103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.758103 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -116.178 Base-Backbone interact. energy: -0.705 local terms energy: -128.264113 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -382.384160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.384160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.384160 (E_RNA) where: Base-Base interactions energy: -255.218 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.338 local terms energy: -126.828273 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.001 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -376.712524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.712524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.712524 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -116.305 Base-Backbone interact. energy: -0.503 local terms energy: -119.238559 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -20.088 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -344.282231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.282231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.282231 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.118 local terms energy: -104.261561 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -281.537307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.537307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.537307 (E_RNA) where: Base-Base interactions energy: -183.751 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.743 local terms energy: -97.042751 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -17.619 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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -157.764852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.764852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.764852 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.207 local terms energy: -79.081673 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -12.299 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: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -196.214056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.214056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.214056 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.124 local terms energy: -85.887926 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -119.396957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.396957 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -46.923 Base-Backbone interact. energy: 2.933 local terms energy: -73.903805 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -109.952117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.952117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.952117 (E_RNA) where: Base-Base interactions energy: -41.972 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.661 local terms energy: -67.319051 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -5.700 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -105.369512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.369512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.369512 (E_RNA) where: Base-Base interactions energy: -27.304 where: short stacking energy: -27.048 Base-Backbone interact. energy: -1.015 local terms energy: -77.050584 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -395.645979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.645979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.645979 (E_RNA) where: Base-Base interactions energy: -271.395 where: short stacking energy: -122.324 Base-Backbone interact. energy: -0.007 local terms energy: -124.243909 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -385.836401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.836401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.836401 (E_RNA) where: Base-Base interactions energy: -268.978 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.609 local terms energy: -116.249582 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -378.689868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.689868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.689868 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -109.753 Base-Backbone interact. energy: -0.001 local terms energy: -131.786053 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -318.541984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.541984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.541984 (E_RNA) where: Base-Base interactions energy: -223.898 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.426 local terms energy: -94.218473 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -298.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.053680 (E_RNA) where: Base-Base interactions energy: -199.411 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.886 local terms energy: -97.756132 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -126.538636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.538636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.538636 (E_RNA) where: Base-Base interactions energy: -57.344 where: short stacking energy: -35.515 Base-Backbone interact. energy: 0.312 local terms energy: -69.506891 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -178.122181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.122181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.122181 (E_RNA) where: Base-Base interactions energy: -112.289 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.303 local terms energy: -65.530585 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -132.303918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.303918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.303918 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -45.942 Base-Backbone interact. energy: 1.942 local terms energy: -68.075730 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -10.526 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -112.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.787010 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -29.606 Base-Backbone interact. energy: -1.356 local terms energy: -64.175903 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -8.352 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -108.530598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.530598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.530598 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -30.259 Base-Backbone interact. energy: -0.157 local terms energy: -69.658133 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -400.337538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.337538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.337538 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.172 local terms energy: -130.767657 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -388.998796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.998796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.998796 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.001 local terms energy: -127.692538 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -21.248 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -364.292014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.292014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.292014 (E_RNA) where: Base-Base interactions energy: -247.123 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.083 local terms energy: -117.086005 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -325.178930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.178930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.178930 (E_RNA) where: Base-Base interactions energy: -216.467 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.089 local terms energy: -108.622363 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -312.223808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.223808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223808 (E_RNA) where: Base-Base interactions energy: -209.054 where: short stacking energy: -95.837 Base-Backbone interact. energy: -1.198 local terms energy: -101.971909 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -204.176666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176666 (E_RNA) where: Base-Base interactions energy: -118.581 where: short stacking energy: -67.980 Base-Backbone interact. energy: 1.110 local terms energy: -86.705163 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -151.283979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.283979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.283979 (E_RNA) where: Base-Base interactions energy: -68.839 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.168 local terms energy: -82.276626 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -132.325519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325519 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -41.205 Base-Backbone interact. energy: -0.059 local terms energy: -86.242794 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -6.190 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -113.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.021088 (E_RNA) where: Base-Base interactions energy: -48.428 where: short stacking energy: -36.105 Base-Backbone interact. energy: -1.215 local terms energy: -63.378445 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -106.068931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.068931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.068931 (E_RNA) where: Base-Base interactions energy: -20.809 where: short stacking energy: -19.050 Base-Backbone interact. energy: -0.214 local terms energy: -85.045759 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.576 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -399.816133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.816133 (E_RNA) where: Base-Base interactions energy: -272.260 where: short stacking energy: -123.852 Base-Backbone interact. energy: 0.440 local terms energy: -127.995652 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -381.844067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.844067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844067 (E_RNA) where: Base-Base interactions energy: -256.825 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.042 local terms energy: -124.976842 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -381.727034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.727034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.727034 (E_RNA) where: Base-Base interactions energy: -258.754 where: short stacking energy: -109.212 Base-Backbone interact. energy: 0.792 local terms energy: -123.764859 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -307.259338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.259338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.259338 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -82.298 Base-Backbone interact. energy: -0.084 local terms energy: -97.302680 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -225.871363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.871363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.871363 (E_RNA) where: Base-Base interactions energy: -130.723 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.110 local terms energy: -95.038710 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -288.529319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.529319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.529319 (E_RNA) where: Base-Base interactions energy: -186.626 where: short stacking energy: -89.298 Base-Backbone interact. energy: -1.200 local terms energy: -100.703211 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -133.544638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.544638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.544638 (E_RNA) where: Base-Base interactions energy: -61.991 where: short stacking energy: -45.574 Base-Backbone interact. energy: -0.392 local terms energy: -71.161682 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -116.817977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817977 (E_RNA) where: Base-Base interactions energy: -56.899 where: short stacking energy: -19.653 Base-Backbone interact. energy: -0.259 local terms energy: -59.659495 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: 3.918 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: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -116.586203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.586203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.586203 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.240 local terms energy: -75.467361 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -116.528642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.528642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.528642 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -40.111 Base-Backbone interact. energy: 2.020 local terms energy: -78.426537 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -2.898 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: 79 Temperature: 0.900000 Total energy: -396.642018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.642018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.642018 (E_RNA) where: Base-Base interactions energy: -270.543 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.348 local terms energy: -125.751093 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -372.715461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.715461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715461 (E_RNA) where: Base-Base interactions energy: -253.278 where: short stacking energy: -111.622 Base-Backbone interact. energy: -1.044 local terms energy: -118.393452 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -382.006680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.006680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.006680 (E_RNA) where: Base-Base interactions energy: -261.052 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.020 local terms energy: -120.934836 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -286.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.670714 (E_RNA) where: Base-Base interactions energy: -177.840 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.021 local terms energy: -108.809374 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -234.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.178184 (E_RNA) where: Base-Base interactions energy: -127.197 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.281 local terms energy: -106.699822 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -277.506246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.506246 (E_RNA) where: Base-Base interactions energy: -172.362 where: short stacking energy: -68.877 Base-Backbone interact. energy: -2.359 local terms energy: -102.784564 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -136.527379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.527379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.527379 (E_RNA) where: Base-Base interactions energy: -55.245 where: short stacking energy: -54.016 Base-Backbone interact. energy: -0.068 local terms energy: -81.214655 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -127.280040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.280040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.280040 (E_RNA) where: Base-Base interactions energy: -60.654 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.395 local terms energy: -66.231057 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -3.873 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -123.193851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.193851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.193851 (E_RNA) where: Base-Base interactions energy: -41.796 where: short stacking energy: -33.073 Base-Backbone interact. energy: -0.314 local terms energy: -81.084253 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -102.972067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.972067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.972067 (E_RNA) where: Base-Base interactions energy: -39.564 where: short stacking energy: -39.564 Base-Backbone interact. energy: 0.597 local terms energy: -64.005054 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -392.168675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168675 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.075 local terms energy: -133.892437 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -371.931811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.931811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931811 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.035 local terms energy: -116.303929 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -381.258844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258844 (E_RNA) where: Base-Base interactions energy: -264.286 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.001 local terms energy: -116.972087 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.900 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -293.613716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.613716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.613716 (E_RNA) where: Base-Base interactions energy: -197.792 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.941 local terms energy: -94.880601 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -289.408176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.408176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.408176 (E_RNA) where: Base-Base interactions energy: -190.213 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.817 local terms energy: -98.378660 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -207.477660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.477660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.477660 (E_RNA) where: Base-Base interactions energy: -131.837 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.370 local terms energy: -75.270748 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -121.951874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.951874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.951874 (E_RNA) where: Base-Base interactions energy: -51.731 where: short stacking energy: -24.006 Base-Backbone interact. energy: -0.130 local terms energy: -70.090646 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -131.997113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.997113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.997113 (E_RNA) where: Base-Base interactions energy: -65.863 where: short stacking energy: -34.864 Base-Backbone interact. energy: 0.955 local terms energy: -67.089390 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -11.729 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -129.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.905831 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -39.825 Base-Backbone interact. energy: -0.298 local terms energy: -75.791891 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -127.667427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.667427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.667427 (E_RNA) where: Base-Base interactions energy: -38.221 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.220 local terms energy: -89.227080 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.060 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -371.812967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.812967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.812967 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.069 local terms energy: -118.622267 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -30.516 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: 81 Temperature: 0.950000 Total energy: -383.842370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.842370 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.009 local terms energy: -116.279628 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -379.139510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.139510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.139510 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.744 local terms energy: -122.100309 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -298.628246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.628246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.628246 (E_RNA) where: Base-Base interactions energy: -198.499 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.176 local terms energy: -99.952898 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -21.914 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -306.909900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.909900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.909900 (E_RNA) where: Base-Base interactions energy: -210.262 where: short stacking energy: -88.246 Base-Backbone interact. energy: 0.073 local terms energy: -96.720992 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -17.550 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -195.896341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.896341 (E_RNA) where: Base-Base interactions energy: -104.701 where: short stacking energy: -43.088 Base-Backbone interact. energy: -1.262 local terms energy: -89.933757 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -145.128784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.128784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.128784 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.271 local terms energy: -92.882080 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -9.941 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -127.545113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.545113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.545113 (E_RNA) where: Base-Base interactions energy: -62.680 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.279 local terms energy: -64.586691 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: 1.385 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -126.128511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.128511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.128511 (E_RNA) where: Base-Base interactions energy: -49.555 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.322 local terms energy: -76.251115 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -111.377613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.377613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.377613 (E_RNA) where: Base-Base interactions energy: -47.411 where: short stacking energy: -36.903 Base-Backbone interact. energy: -0.286 local terms energy: -63.679901 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -399.057720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.057720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.057720 (E_RNA) where: Base-Base interactions energy: -273.320 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.004 local terms energy: -125.734421 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.666 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -377.501199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.501199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501199 (E_RNA) where: Base-Base interactions energy: -253.911 where: short stacking energy: -111.460 Base-Backbone interact. energy: -0.238 local terms energy: -123.352288 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -19.027 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: 82 Temperature: 1.000000 Total energy: -371.153132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.153132 (E_RNA) where: Base-Base interactions energy: -253.108 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.299 local terms energy: -117.746126 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -314.034645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.034645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.034645 (E_RNA) where: Base-Base interactions energy: -205.068 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.052 local terms energy: -108.914757 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -285.339524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.339524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339524 (E_RNA) where: Base-Base interactions energy: -187.420 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.794 local terms energy: -97.125607 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -204.212781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.212781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.212781 (E_RNA) where: Base-Base interactions energy: -114.800 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.337 local terms energy: -89.075860 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -127.055010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.055010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.055010 (E_RNA) where: Base-Base interactions energy: -54.380 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.241 local terms energy: -72.433876 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -145.373907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.373907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.373907 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -45.709 Base-Backbone interact. energy: -0.231 local terms energy: -78.802243 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -5.236 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -112.993618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.993618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.993618 (E_RNA) where: Base-Base interactions energy: -48.770 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.153 local terms energy: -64.070719 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -3.216 tors. eta vs tors. theta energy: -4.476 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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -96.957324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.957324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.957324 (E_RNA) where: Base-Base interactions energy: -36.348 where: short stacking energy: -27.228 Base-Backbone interact. energy: 0.023 local terms energy: -60.632816 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -9.228 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: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -397.197046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.197046 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.068 local terms energy: -133.989734 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -40.048 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -384.466410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.466410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466410 (E_RNA) where: Base-Base interactions energy: -264.548 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.437 local terms energy: -119.481176 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -33.523 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -374.797241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797241 (E_RNA) where: Base-Base interactions energy: -259.925 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.008 local terms energy: -114.864245 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -298.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.481323 (E_RNA) where: Base-Base interactions energy: -200.795 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.091 local terms energy: -97.594474 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -20.531 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -287.000522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.000522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.000522 (E_RNA) where: Base-Base interactions energy: -197.051 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.108 local terms energy: -89.841316 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -203.863695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.863695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.863695 (E_RNA) where: Base-Base interactions energy: -109.192 where: short stacking energy: -58.561 Base-Backbone interact. energy: -1.165 local terms energy: -93.506941 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -138.766478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.766478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.766478 (E_RNA) where: Base-Base interactions energy: -59.487 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.604 local terms energy: -78.674935 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -121.521358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.521358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.521358 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -37.818 Base-Backbone interact. energy: 1.582 local terms energy: -83.522350 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -107.231849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.231849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.231849 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -32.587 Base-Backbone interact. energy: -1.931 local terms energy: -64.312357 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -111.570249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.570249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.570249 (E_RNA) where: Base-Base interactions energy: -39.895 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.045 local terms energy: -71.631054 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -377.216066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.216066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.216066 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.676 local terms energy: -122.319729 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.559 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -385.157286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.157286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.157286 (E_RNA) where: Base-Base interactions energy: -262.135 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.111 local terms energy: -122.911300 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -33.130 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -383.598452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598452 (E_RNA) where: Base-Base interactions energy: -265.075 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.079 local terms energy: -118.444202 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -38.543 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -327.926981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.926981 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.366 local terms energy: -106.135750 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -288.796550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.796550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.796550 (E_RNA) where: Base-Base interactions energy: -188.030 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.535 local terms energy: -100.232013 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -20.107 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -200.650169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.650169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.650169 (E_RNA) where: Base-Base interactions energy: -119.494 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.112 local terms energy: -81.044468 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -129.986318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.986318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.986318 (E_RNA) where: Base-Base interactions energy: -56.187 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.204 local terms energy: -73.595745 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -8.692 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -128.466416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.466416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.466416 (E_RNA) where: Base-Base interactions energy: -57.742 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.226 local terms energy: -70.498381 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -7.685 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -131.943349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.943349 (E_RNA) where: Base-Base interactions energy: -53.096 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.489 local terms energy: -78.358698 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -133.322327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.322327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.322327 (E_RNA) where: Base-Base interactions energy: -74.063 where: short stacking energy: -45.924 Base-Backbone interact. energy: 3.386 local terms energy: -62.645708 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -3.516 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -393.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248794 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.001 local terms energy: -131.250382 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -394.556360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.556360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.556360 (E_RNA) where: Base-Base interactions energy: -265.958 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.053 local terms energy: -128.544821 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -21.222 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -374.882993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.882993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.882993 (E_RNA) where: Base-Base interactions energy: -258.636 where: short stacking energy: -115.763 Base-Backbone interact. energy: -1.623 local terms energy: -114.624109 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -336.160700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.160700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.160700 (E_RNA) where: Base-Base interactions energy: -225.428 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.041 local terms energy: -110.691850 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -28.729 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: 85 Temperature: 1.100000 Total energy: -298.673589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.673589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.673589 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -85.289 Base-Backbone interact. energy: -1.194 local terms energy: -109.606294 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -209.417457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.417457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.417457 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -77.856 Base-Backbone interact. energy: -0.037 local terms energy: -82.559553 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -22.658 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: 85 Temperature: 1.200000 Total energy: -135.848615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.848615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.848615 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -45.523 Base-Backbone interact. energy: 0.299 local terms energy: -72.425206 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -129.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.268663 (E_RNA) where: Base-Base interactions energy: -52.155 where: short stacking energy: -38.197 Base-Backbone interact. energy: -0.253 local terms energy: -76.861109 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -112.756238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.756238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.756238 (E_RNA) where: Base-Base interactions energy: -40.516 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.085 local terms energy: -72.154625 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: 3.509 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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -106.267319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.267319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.267319 (E_RNA) where: Base-Base interactions energy: -42.687 where: short stacking energy: -35.030 Base-Backbone interact. energy: -0.472 local terms energy: -63.107863 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -393.161825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.161825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.161825 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -125.031 Base-Backbone interact. energy: -0.068 local terms energy: -126.276131 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.428 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: 86 Temperature: 0.950000 Total energy: -387.383755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383755 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.217 local terms energy: -123.684723 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -385.604988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.604988 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.009 local terms energy: -126.932562 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -330.224435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.224435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.224435 (E_RNA) where: Base-Base interactions energy: -216.548 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.190 local terms energy: -113.485926 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -297.357145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.357145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.357145 (E_RNA) where: Base-Base interactions energy: -200.332 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.789 local terms energy: -96.236279 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -11.953 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -210.525074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.525074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.525074 (E_RNA) where: Base-Base interactions energy: -117.708 where: short stacking energy: -78.992 Base-Backbone interact. energy: 0.811 local terms energy: -93.627471 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -16.420 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: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -119.793179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.793179 (E_RNA) where: Base-Base interactions energy: -50.899 where: short stacking energy: -35.764 Base-Backbone interact. energy: 3.469 local terms energy: -72.362849 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -11.459 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -123.241365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.241365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.241365 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -36.516 Base-Backbone interact. energy: -1.036 local terms energy: -77.229789 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -104.600426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.600426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.600426 (E_RNA) where: Base-Base interactions energy: -35.360 where: short stacking energy: -30.527 Base-Backbone interact. energy: 0.939 local terms energy: -70.179278 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -116.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.006395 (E_RNA) where: Base-Base interactions energy: -46.740 where: short stacking energy: -32.694 Base-Backbone interact. energy: 0.406 local terms energy: -69.672104 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -386.551841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.551841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551841 (E_RNA) where: Base-Base interactions energy: -255.169 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.996 local terms energy: -130.386198 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -383.918695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.918695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.918695 (E_RNA) where: Base-Base interactions energy: -263.630 where: short stacking energy: -112.584 Base-Backbone interact. energy: 1.077 local terms energy: -121.366342 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -373.181160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.181160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.181160 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.244 local terms energy: -118.304261 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -323.020513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.020513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.020513 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -89.165 Base-Backbone interact. energy: -0.005 local terms energy: -106.708678 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -298.312327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.312327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.312327 (E_RNA) where: Base-Base interactions energy: -189.105 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.946 local terms energy: -108.261998 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -19.169 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -202.447413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.447413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.447413 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.205 local terms energy: -83.367080 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -15.203 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -141.646636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.646636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.646636 (E_RNA) where: Base-Base interactions energy: -70.815 where: short stacking energy: -47.281 Base-Backbone interact. energy: 2.923 local terms energy: -73.755166 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -120.862057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.862057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.862057 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -34.548 Base-Backbone interact. energy: 0.581 local terms energy: -76.754930 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -122.565595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.565595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.565595 (E_RNA) where: Base-Base interactions energy: -49.937 where: short stacking energy: -49.937 Base-Backbone interact. energy: -0.218 local terms energy: -72.409959 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -109.449121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.449121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.449121 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -32.702 Base-Backbone interact. energy: -0.204 local terms energy: -74.040848 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -382.608800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.608800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.608800 (E_RNA) where: Base-Base interactions energy: -265.828 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.011 local terms energy: -116.770380 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.074 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -378.544929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.544929 (E_RNA) where: Base-Base interactions energy: -257.914 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.645 local terms energy: -119.985250 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.684 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -371.925780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.925780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.925780 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -107.418 Base-Backbone interact. energy: -0.001 local terms energy: -123.171265 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -326.875351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.875351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.875351 (E_RNA) where: Base-Base interactions energy: -217.726 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.854 local terms energy: -108.294708 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -279.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.382706 (E_RNA) where: Base-Base interactions energy: -185.553 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.763 local terms energy: -93.066621 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -13.203 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: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -231.489181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.489181 (E_RNA) where: Base-Base interactions energy: -139.906 where: short stacking energy: -78.618 Base-Backbone interact. energy: 0.444 local terms energy: -92.027189 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -133.215718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.215718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.215718 (E_RNA) where: Base-Base interactions energy: -49.719 where: short stacking energy: -50.419 Base-Backbone interact. energy: 1.229 local terms energy: -84.725567 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -147.542914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.542914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.542914 (E_RNA) where: Base-Base interactions energy: -74.472 where: short stacking energy: -46.101 Base-Backbone interact. energy: -0.278 local terms energy: -72.792411 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -9.631 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -109.667298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.667298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.667298 (E_RNA) where: Base-Base interactions energy: -47.995 where: short stacking energy: -46.724 Base-Backbone interact. energy: 1.012 local terms energy: -62.684466 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -4.135 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -98.277267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.277267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.277267 (E_RNA) where: Base-Base interactions energy: -29.241 where: short stacking energy: -29.241 Base-Backbone interact. energy: 0.638 local terms energy: -69.673577 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -391.830103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.830103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830103 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -113.698 Base-Backbone interact. energy: -0.242 local terms energy: -125.920200 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -386.994214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994214 (E_RNA) where: Base-Base interactions energy: -261.085 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.181 local terms energy: -125.727706 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -373.681121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.681121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.681121 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.004 local terms energy: -125.024835 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.604 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -337.382160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.382160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.382160 (E_RNA) where: Base-Base interactions energy: -226.312 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.009 local terms energy: -111.060683 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -282.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.539510 (E_RNA) where: Base-Base interactions energy: -175.430 where: short stacking energy: -86.015 Base-Backbone interact. energy: -0.248 local terms energy: -106.860969 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -17.722 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -228.566119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.566119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.566119 (E_RNA) where: Base-Base interactions energy: -140.160 where: short stacking energy: -68.867 Base-Backbone interact. energy: -0.518 local terms energy: -87.888177 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -16.125 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: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -132.083299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.083299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.083299 (E_RNA) where: Base-Base interactions energy: -55.206 where: short stacking energy: -48.085 Base-Backbone interact. energy: 0.031 local terms energy: -76.908429 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -133.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.642399 (E_RNA) where: Base-Base interactions energy: -53.565 where: short stacking energy: -25.060 Base-Backbone interact. energy: -1.454 local terms energy: -78.623764 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: 6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -121.385313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.385313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.385313 (E_RNA) where: Base-Base interactions energy: -42.630 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.398 local terms energy: -78.357339 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -7.288 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -113.389402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.389402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.389402 (E_RNA) where: Base-Base interactions energy: -40.443 where: short stacking energy: -26.966 Base-Backbone interact. energy: -1.128 local terms energy: -71.818517 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -394.850335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.850335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.850335 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -114.947 Base-Backbone interact. energy: 0.192 local terms energy: -124.792609 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.475 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -394.757809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.757809 (E_RNA) where: Base-Base interactions energy: -271.814 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.055 local terms energy: -122.889076 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -365.797673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.797673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797673 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.316 local terms energy: -120.693362 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -23.423 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -322.811197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.811197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.811197 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -101.212 Base-Backbone interact. energy: 1.143 local terms energy: -115.217107 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -251.593043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.593043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.593043 (E_RNA) where: Base-Base interactions energy: -147.420 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.030 local terms energy: -104.143224 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -20.252 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -274.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.583678 (E_RNA) where: Base-Base interactions energy: -183.953 where: short stacking energy: -75.761 Base-Backbone interact. energy: -1.110 local terms energy: -89.520375 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -13.283 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -130.316190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.316190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.316190 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -34.940 Base-Backbone interact. energy: 0.984 local terms energy: -81.872557 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -121.828784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.828784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.828784 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -28.392 Base-Backbone interact. energy: 2.342 local terms energy: -75.473243 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -1.569 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: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -110.074522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.074522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.074522 (E_RNA) where: Base-Base interactions energy: -39.059 where: short stacking energy: -33.151 Base-Backbone interact. energy: -0.669 local terms energy: -70.346814 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -115.540890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540890 (E_RNA) where: Base-Base interactions energy: -38.742 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.701 local terms energy: -76.097221 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -375.468732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.468732 (E_RNA) where: Base-Base interactions energy: -247.872 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.584 local terms energy: -127.012035 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -384.400982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.400982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.400982 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.125 local terms energy: -118.404352 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -383.780847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780847 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.413 local terms energy: -115.487591 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -332.457048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.457048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.457048 (E_RNA) where: Base-Base interactions energy: -222.857 where: short stacking energy: -89.870 Base-Backbone interact. energy: -1.136 local terms energy: -108.464101 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -224.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.021914 (E_RNA) where: Base-Base interactions energy: -135.168 where: short stacking energy: -70.964 Base-Backbone interact. energy: 0.702 local terms energy: -89.555353 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -261.892642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.892642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.892642 (E_RNA) where: Base-Base interactions energy: -173.780 where: short stacking energy: -60.976 Base-Backbone interact. energy: -0.507 local terms energy: -87.605130 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -9.917 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: 91 Temperature: 1.200000 Total energy: -145.718319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.718319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.718319 (E_RNA) where: Base-Base interactions energy: -74.267 where: short stacking energy: -39.561 Base-Backbone interact. energy: -2.259 local terms energy: -69.191732 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -130.266345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.266345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.266345 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.153 local terms energy: -79.163197 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -117.973884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.973884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.973884 (E_RNA) where: Base-Base interactions energy: -47.025 where: short stacking energy: -40.205 Base-Backbone interact. energy: 0.270 local terms energy: -71.219429 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.966 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -115.662723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.662723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.662723 (E_RNA) where: Base-Base interactions energy: -50.997 where: short stacking energy: -33.502 Base-Backbone interact. energy: -0.712 local terms energy: -63.953726 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.603 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -391.618886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.618886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.618886 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -117.955 Base-Backbone interact. energy: 1.905 local terms energy: -127.291506 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -391.750040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.750040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.750040 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.001 local terms energy: -126.768955 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -379.532434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.532434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.532434 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.673 local terms energy: -125.914488 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -336.347020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.347020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.347020 (E_RNA) where: Base-Base interactions energy: -229.773 where: short stacking energy: -82.960 Base-Backbone interact. energy: -2.319 local terms energy: -104.255066 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -273.737661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.737661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.737661 (E_RNA) where: Base-Base interactions energy: -183.003 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.860 local terms energy: -89.875220 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -209.589028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.589028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.589028 (E_RNA) where: Base-Base interactions energy: -118.351 where: short stacking energy: -68.418 Base-Backbone interact. energy: 0.165 local terms energy: -91.403162 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -16.536 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -128.337038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.337038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.337038 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -41.928 Base-Backbone interact. energy: -0.598 local terms energy: -69.065632 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -172.482583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.482583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.482583 (E_RNA) where: Base-Base interactions energy: -91.005 where: short stacking energy: -49.690 Base-Backbone interact. energy: 0.795 local terms energy: -82.272585 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -113.391752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.391752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.391752 (E_RNA) where: Base-Base interactions energy: -44.275 where: short stacking energy: -38.468 Base-Backbone interact. energy: 0.145 local terms energy: -69.262144 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -108.802357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.802357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.802357 (E_RNA) where: Base-Base interactions energy: -51.078 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.393 local terms energy: -57.331410 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -400.709497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.709497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.709497 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -128.548 Base-Backbone interact. energy: -0.412 local terms energy: -129.078353 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -385.069046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.069046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.069046 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.006 local terms energy: -119.390456 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -386.345317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.345317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.345317 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.002 local terms energy: -127.502060 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -303.732769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.732769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.732769 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -91.103 Base-Backbone interact. energy: 0.066 local terms energy: -104.431075 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -311.717873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.717873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.717873 (E_RNA) where: Base-Base interactions energy: -200.162 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.895 local terms energy: -110.660752 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -217.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.901048 (E_RNA) where: Base-Base interactions energy: -126.497 where: short stacking energy: -84.442 Base-Backbone interact. energy: 0.238 local terms energy: -91.641964 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -121.326169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.326169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.326169 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -38.469 Base-Backbone interact. energy: -0.204 local terms energy: -77.705057 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -13.543 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -110.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.689919 (E_RNA) where: Base-Base interactions energy: -39.953 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.648 local terms energy: -70.088553 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -4.001 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -112.794047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.794047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.794047 (E_RNA) where: Base-Base interactions energy: -48.266 where: short stacking energy: -26.140 Base-Backbone interact. energy: -1.065 local terms energy: -63.462704 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 2.717 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -114.429041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.429041 (E_RNA) where: Base-Base interactions energy: -43.526 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.187 local terms energy: -70.716117 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -394.399712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.399712 (E_RNA) where: Base-Base interactions energy: -268.755 where: short stacking energy: -123.825 Base-Backbone interact. energy: -0.217 local terms energy: -125.428067 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -378.735635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.735635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.735635 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.928 local terms energy: -120.685714 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -383.238720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238720 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.014 local terms energy: -125.775829 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -312.674541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.674541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.674541 (E_RNA) where: Base-Base interactions energy: -203.191 where: short stacking energy: -90.563 Base-Backbone interact. energy: -0.598 local terms energy: -108.885524 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -316.702269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.702269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.702269 (E_RNA) where: Base-Base interactions energy: -208.618 where: short stacking energy: -90.420 Base-Backbone interact. energy: 0.083 local terms energy: -108.167861 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -204.668430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.668430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.668430 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.191 local terms energy: -82.684885 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -15.428 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -128.395026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.395026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.395026 (E_RNA) where: Base-Base interactions energy: -54.048 where: short stacking energy: -40.120 Base-Backbone interact. energy: -0.082 local terms energy: -74.265090 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -122.153205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.153205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.153205 (E_RNA) where: Base-Base interactions energy: -43.621 where: short stacking energy: -39.581 Base-Backbone interact. energy: -0.138 local terms energy: -78.393763 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -3.712 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: 94 Temperature: 1.300000 Total energy: -122.778437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.778437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.778437 (E_RNA) where: Base-Base interactions energy: -48.581 where: short stacking energy: -41.732 Base-Backbone interact. energy: -0.372 local terms energy: -73.825560 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -2.968 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -104.518211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.518211 (E_RNA) where: Base-Base interactions energy: -30.941 where: short stacking energy: -30.354 Base-Backbone interact. energy: 0.679 local terms energy: -74.255766 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -2.678 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -391.600632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.600632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.600632 (E_RNA) where: Base-Base interactions energy: -263.695 where: short stacking energy: -114.994 Base-Backbone interact. energy: 1.269 local terms energy: -129.174605 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -377.166875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.166875 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.003 local terms energy: -110.613937 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -380.984547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.984547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.984547 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.009 local terms energy: -121.626718 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -327.479182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.479182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.479182 (E_RNA) where: Base-Base interactions energy: -226.219 where: short stacking energy: -95.440 Base-Backbone interact. energy: 1.190 local terms energy: -102.450187 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -291.371391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.371391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.371391 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -86.893 Base-Backbone interact. energy: 0.492 local terms energy: -90.837420 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -16.757 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -196.171693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.171693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.171693 (E_RNA) where: Base-Base interactions energy: -113.677 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.353 local terms energy: -82.141756 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -146.626007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.626007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.626007 (E_RNA) where: Base-Base interactions energy: -68.302 where: short stacking energy: -40.277 Base-Backbone interact. energy: -1.395 local terms energy: -76.928398 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -130.658944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.658944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.658944 (E_RNA) where: Base-Base interactions energy: -52.342 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.411 local terms energy: -77.906435 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -116.669696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.669696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.669696 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.274 local terms energy: -65.278186 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -115.384326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.384326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.384326 (E_RNA) where: Base-Base interactions energy: -51.195 where: short stacking energy: -39.374 Base-Backbone interact. energy: 0.377 local terms energy: -64.566345 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -2.622 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -387.008872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008872 (E_RNA) where: Base-Base interactions energy: -263.365 where: short stacking energy: -116.309 Base-Backbone interact. energy: -0.284 local terms energy: -123.359426 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -387.648995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.648995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.648995 (E_RNA) where: Base-Base interactions energy: -263.219 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.000 local terms energy: -124.429827 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -373.019367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.019367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.019367 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.153 local terms energy: -120.151450 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.013 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -331.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.372980 (E_RNA) where: Base-Base interactions energy: -224.479 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.115 local terms energy: -106.779137 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -301.540940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.540940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.540940 (E_RNA) where: Base-Base interactions energy: -194.307 where: short stacking energy: -92.623 Base-Backbone interact. energy: -0.504 local terms energy: -106.729313 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -221.763724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.763724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.763724 (E_RNA) where: Base-Base interactions energy: -125.258 where: short stacking energy: -76.083 Base-Backbone interact. energy: -0.388 local terms energy: -96.117750 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -151.494193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.494193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.494193 (E_RNA) where: Base-Base interactions energy: -65.866 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.526 local terms energy: -85.102653 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -135.127676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.127676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.127676 (E_RNA) where: Base-Base interactions energy: -59.176 where: short stacking energy: -52.101 Base-Backbone interact. energy: -0.075 local terms energy: -75.876331 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -128.325387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.325387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.325387 (E_RNA) where: Base-Base interactions energy: -56.182 where: short stacking energy: -48.422 Base-Backbone interact. energy: 1.334 local terms energy: -73.477102 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -108.250111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.250111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.250111 (E_RNA) where: Base-Base interactions energy: -46.732 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.571 local terms energy: -60.947387 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: 7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -380.383861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383861 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.239 local terms energy: -123.136893 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -394.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247165 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.154 local terms energy: -127.133368 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.293 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -388.694099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.694099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.694099 (E_RNA) where: Base-Base interactions energy: -265.105 where: short stacking energy: -121.227 Base-Backbone interact. energy: -0.002 local terms energy: -123.587155 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -337.305299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.305299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.305299 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -97.733 Base-Backbone interact. energy: -0.340 local terms energy: -105.422274 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -293.303466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.303466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.303466 (E_RNA) where: Base-Base interactions energy: -196.685 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.976 local terms energy: -95.642291 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -19.061 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -206.902329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.902329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.902329 (E_RNA) where: Base-Base interactions energy: -112.654 where: short stacking energy: -60.900 Base-Backbone interact. energy: 0.090 local terms energy: -94.339222 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -9.741 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -148.062758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.062758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.062758 (E_RNA) where: Base-Base interactions energy: -58.056 where: short stacking energy: -56.426 Base-Backbone interact. energy: -0.145 local terms energy: -89.861464 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -121.296444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.296444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.296444 (E_RNA) where: Base-Base interactions energy: -47.700 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.290 local terms energy: -73.306433 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -123.013640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.013640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.013640 (E_RNA) where: Base-Base interactions energy: -40.045 where: short stacking energy: -40.045 Base-Backbone interact. energy: -0.131 local terms energy: -82.837955 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.574 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: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -102.905207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.905207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.905207 (E_RNA) where: Base-Base interactions energy: -45.702 where: short stacking energy: -28.197 Base-Backbone interact. energy: 1.122 local terms energy: -58.325056 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -391.867877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.867877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.867877 (E_RNA) where: Base-Base interactions energy: -266.075 where: short stacking energy: -120.552 Base-Backbone interact. energy: -0.005 local terms energy: -125.788184 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -386.240092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.240092 (E_RNA) where: Base-Base interactions energy: -264.664 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.762 local terms energy: -120.814266 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -378.433491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.433491 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -112.036 Base-Backbone interact. energy: -0.014 local terms energy: -116.074126 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -342.360068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.360068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.360068 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -94.154 Base-Backbone interact. energy: 1.162 local terms energy: -121.319613 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -298.234637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.234637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.234637 (E_RNA) where: Base-Base interactions energy: -192.726 where: short stacking energy: -86.104 Base-Backbone interact. energy: 0.095 local terms energy: -105.604005 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -16.942 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: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -219.054167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.054167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.054167 (E_RNA) where: Base-Base interactions energy: -118.522 where: short stacking energy: -64.468 Base-Backbone interact. energy: -0.102 local terms energy: -100.430895 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -21.408 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -160.329756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.329756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.329756 (E_RNA) where: Base-Base interactions energy: -74.053 where: short stacking energy: -72.302 Base-Backbone interact. energy: -0.090 local terms energy: -86.186339 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -18.274 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -122.573260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.573260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.573260 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -44.613 Base-Backbone interact. energy: 0.129 local terms energy: -78.088820 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -6.244 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -116.451304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.451304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.451304 (E_RNA) where: Base-Base interactions energy: -43.447 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.269 local terms energy: -72.735536 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -126.072914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.072914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.072914 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -30.927 Base-Backbone interact. energy: -1.246 local terms energy: -71.639668 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -398.234130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.234130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.234130 (E_RNA) where: Base-Base interactions energy: -262.068 where: short stacking energy: -124.957 Base-Backbone interact. energy: -1.363 local terms energy: -134.802906 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -391.952312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.952312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.952312 (E_RNA) where: Base-Base interactions energy: -258.458 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.271 local terms energy: -132.223356 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -366.842804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.842804 (E_RNA) where: Base-Base interactions energy: -247.009 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.030 local terms energy: -119.803646 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -340.839610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.839610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.839610 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -94.456 Base-Backbone interact. energy: -1.284 local terms energy: -108.886271 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.939 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: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -283.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.026370 (E_RNA) where: Base-Base interactions energy: -180.422 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.428 local terms energy: -102.177074 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -18.999 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -179.991995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.991995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.991995 (E_RNA) where: Base-Base interactions energy: -109.477 where: short stacking energy: -62.395 Base-Backbone interact. energy: -0.204 local terms energy: -70.310911 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -12.132 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -136.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.112669 (E_RNA) where: Base-Base interactions energy: -72.381 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.123 local terms energy: -63.608672 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -8.480 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: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -126.700697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.700697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.700697 (E_RNA) where: Base-Base interactions energy: -59.107 where: short stacking energy: -44.585 Base-Backbone interact. energy: 0.276 local terms energy: -67.869780 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -115.929635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.929635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.929635 (E_RNA) where: Base-Base interactions energy: -37.467 where: short stacking energy: -25.258 Base-Backbone interact. energy: -1.634 local terms energy: -76.828312 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: 2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -102.097806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.097806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.097806 (E_RNA) where: Base-Base interactions energy: -35.645 where: short stacking energy: -26.928 Base-Backbone interact. energy: -0.814 local terms energy: -65.637901 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -5.387 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -394.948988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.948988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.948988 (E_RNA) where: Base-Base interactions energy: -261.350 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.213 local terms energy: -133.385540 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -384.700569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.700569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.700569 (E_RNA) where: Base-Base interactions energy: -265.647 where: short stacking energy: -124.599 Base-Backbone interact. energy: -0.335 local terms energy: -118.719174 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -36.345 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: 100 Temperature: 1.000000 Total energy: -365.460861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.460861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.460861 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.223 local terms energy: -114.717766 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -340.579620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.579620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.579620 (E_RNA) where: Base-Base interactions energy: -232.380 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.352 local terms energy: -107.848005 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -313.490433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.490433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.490433 (E_RNA) where: Base-Base interactions energy: -203.768 where: short stacking energy: -82.199 Base-Backbone interact. energy: -1.012 local terms energy: -108.710932 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -199.376816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.376816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.376816 (E_RNA) where: Base-Base interactions energy: -106.440 where: short stacking energy: -61.126 Base-Backbone interact. energy: -1.621 local terms energy: -91.315663 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -131.375173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.375173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.375173 (E_RNA) where: Base-Base interactions energy: -55.908 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.333 local terms energy: -75.134021 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.996 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -116.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.400431 (E_RNA) where: Base-Base interactions energy: -38.966 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.894 local terms energy: -76.540241 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -120.115634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.115634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.115634 (E_RNA) where: Base-Base interactions energy: -50.633 where: short stacking energy: -34.254 Base-Backbone interact. energy: -0.437 local terms energy: -69.045647 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -100.897084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.897084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.897084 (E_RNA) where: Base-Base interactions energy: -33.732 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.346 local terms energy: -66.819187 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -390.066556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.066556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.066556 (E_RNA) where: Base-Base interactions energy: -270.497 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.085 local terms energy: -119.483913 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.307 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -377.308590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.308590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.308590 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.912 local terms energy: -119.727642 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -375.732672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.732672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732672 (E_RNA) where: Base-Base interactions energy: -256.383 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.610 local terms energy: -118.739455 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -344.052766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.052766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.052766 (E_RNA) where: Base-Base interactions energy: -231.218 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.309 local terms energy: -112.526153 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -291.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.485847 (E_RNA) where: Base-Base interactions energy: -191.807 where: short stacking energy: -89.167 Base-Backbone interact. energy: 0.176 local terms energy: -99.854954 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -218.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.588181 (E_RNA) where: Base-Base interactions energy: -132.532 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.804 local terms energy: -85.252447 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -20.484 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -132.447602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.447602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.447602 (E_RNA) where: Base-Base interactions energy: -57.424 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.256 local terms energy: -74.767332 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -132.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.323195 (E_RNA) where: Base-Base interactions energy: -58.877 where: short stacking energy: -41.528 Base-Backbone interact. energy: 0.550 local terms energy: -73.995988 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -11.867 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -114.718598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.718598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.718598 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.133 local terms energy: -68.674057 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -108.925599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925599 (E_RNA) where: Base-Base interactions energy: -51.089 where: short stacking energy: -35.481 Base-Backbone interact. energy: -0.412 local terms energy: -57.423706 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -394.129622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.129622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.129622 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -121.172 Base-Backbone interact. energy: -1.137 local terms energy: -128.202971 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -376.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.308594 (E_RNA) where: Base-Base interactions energy: -265.041 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.006 local terms energy: -111.261200 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -386.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207014 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.644 local terms energy: -128.854311 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -328.289784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.289784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.289784 (E_RNA) where: Base-Base interactions energy: -215.468 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.674 local terms energy: -112.146938 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -281.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.981743 (E_RNA) where: Base-Base interactions energy: -180.566 where: short stacking energy: -80.433 Base-Backbone interact. energy: -0.477 local terms energy: -100.939281 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -21.457 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -208.220965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.220965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.220965 (E_RNA) where: Base-Base interactions energy: -124.266 where: short stacking energy: -77.649 Base-Backbone interact. energy: -0.079 local terms energy: -83.876000 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -145.049272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.049272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.049272 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -47.869 Base-Backbone interact. energy: -0.023 local terms energy: -81.240435 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -142.116722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.116722 (E_RNA) where: Base-Base interactions energy: -74.983 where: short stacking energy: -37.714 Base-Backbone interact. energy: -1.605 local terms energy: -65.528269 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -7.021 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -122.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625756 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -39.544 Base-Backbone interact. energy: 0.701 local terms energy: -78.677658 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -1.256 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -116.683125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.683125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.683125 (E_RNA) where: Base-Base interactions energy: -42.007 where: short stacking energy: -37.855 Base-Backbone interact. energy: -0.241 local terms energy: -74.434845 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -390.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371936 (E_RNA) where: Base-Base interactions energy: -264.939 where: short stacking energy: -117.010 Base-Backbone interact. energy: -1.103 local terms energy: -124.330333 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -388.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541086 (E_RNA) where: Base-Base interactions energy: -265.440 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.217 local terms energy: -122.884113 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -382.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.356225 (E_RNA) where: Base-Base interactions energy: -262.315 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.084 local terms energy: -119.957569 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -326.910109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.910109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.910109 (E_RNA) where: Base-Base interactions energy: -217.094 where: short stacking energy: -89.208 Base-Backbone interact. energy: -0.723 local terms energy: -109.093282 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -290.088559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.088559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.088559 (E_RNA) where: Base-Base interactions energy: -191.729 where: short stacking energy: -78.633 Base-Backbone interact. energy: 0.789 local terms energy: -99.148818 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -25.069 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -219.675401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.675401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.675401 (E_RNA) where: Base-Base interactions energy: -116.630 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.005 local terms energy: -103.040783 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -121.612678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.612678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.612678 (E_RNA) where: Base-Base interactions energy: -40.207 where: short stacking energy: -34.227 Base-Backbone interact. energy: -2.856 local terms energy: -78.549758 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -12.806 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -123.307440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.307440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.307440 (E_RNA) where: Base-Base interactions energy: -48.756 where: short stacking energy: -45.161 Base-Backbone interact. energy: -0.403 local terms energy: -74.148462 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -111.239089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.239089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.239089 (E_RNA) where: Base-Base interactions energy: -37.491 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.363 local terms energy: -73.385722 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -114.182083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.182083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.182083 (E_RNA) where: Base-Base interactions energy: -45.224 where: short stacking energy: -34.982 Base-Backbone interact. energy: 2.128 local terms energy: -71.085891 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -389.432042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432042 (E_RNA) where: Base-Base interactions energy: -269.369 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.831 local terms energy: -119.232525 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -391.013162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.013162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.013162 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -119.254 Base-Backbone interact. energy: -0.008 local terms energy: -127.893771 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -368.341689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.341689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.341689 (E_RNA) where: Base-Base interactions energy: -251.911 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.150 local terms energy: -116.280294 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.988 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: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -336.058550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.058550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058550 (E_RNA) where: Base-Base interactions energy: -227.540 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.543 local terms energy: -107.974741 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -11.963 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -295.711914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.711914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.711914 (E_RNA) where: Base-Base interactions energy: -194.303 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.682 local terms energy: -100.726957 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -219.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.295854 (E_RNA) where: Base-Base interactions energy: -128.380 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.155 local terms energy: -90.761433 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -14.554 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -139.639730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.639730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.639730 (E_RNA) where: Base-Base interactions energy: -53.174 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.225 local terms energy: -86.240422 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -13.546 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -122.309260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.309260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.309260 (E_RNA) where: Base-Base interactions energy: -60.108 where: short stacking energy: -47.924 Base-Backbone interact. energy: -0.427 local terms energy: -61.773921 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -114.843452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.843452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.843452 (E_RNA) where: Base-Base interactions energy: -43.591 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.396 local terms energy: -70.856230 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -109.779962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.779962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.779962 (E_RNA) where: Base-Base interactions energy: -61.101 where: short stacking energy: -43.643 Base-Backbone interact. energy: 0.393 local terms energy: -49.072347 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -8.957 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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -395.411801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.411801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.411801 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.077 local terms energy: -128.745239 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -388.712580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.712580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.712580 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.213 local terms energy: -118.995111 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.520 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -372.250101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.250101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.250101 (E_RNA) where: Base-Base interactions energy: -253.509 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.615 local terms energy: -118.125986 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -334.474800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.474800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.474800 (E_RNA) where: Base-Base interactions energy: -218.924 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.271 local terms energy: -115.279282 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -293.710494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.710494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.710494 (E_RNA) where: Base-Base interactions energy: -197.823 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.538 local terms energy: -95.349243 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -230.089339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.089339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.089339 (E_RNA) where: Base-Base interactions energy: -136.190 where: short stacking energy: -74.511 Base-Backbone interact. energy: -0.697 local terms energy: -93.201930 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -127.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.106878 (E_RNA) where: Base-Base interactions energy: -47.825 where: short stacking energy: -41.714 Base-Backbone interact. energy: 1.561 local terms energy: -80.842498 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -16.119 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -135.623361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.623361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.623361 (E_RNA) where: Base-Base interactions energy: -64.901 where: short stacking energy: -42.782 Base-Backbone interact. energy: -0.931 local terms energy: -69.791058 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -119.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.596531 (E_RNA) where: Base-Base interactions energy: -47.294 where: short stacking energy: -36.516 Base-Backbone interact. energy: -1.043 local terms energy: -71.259422 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: 3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -130.910621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.910621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.910621 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.988 local terms energy: -85.230772 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -6.849 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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -393.514452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.514452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514452 (E_RNA) where: Base-Base interactions energy: -268.971 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.529 local terms energy: -124.014420 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -381.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.471698 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.429 local terms energy: -127.431203 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -383.409846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.409846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.409846 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.052 local terms energy: -125.614055 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.070 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -332.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.288422 (E_RNA) where: Base-Base interactions energy: -229.878 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.004 local terms energy: -102.406819 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -285.606678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.606678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.606678 (E_RNA) where: Base-Base interactions energy: -198.054 where: short stacking energy: -86.717 Base-Backbone interact. energy: 1.484 local terms energy: -89.036469 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -17.414 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -216.542070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.542070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.542070 (E_RNA) where: Base-Base interactions energy: -126.082 where: short stacking energy: -73.324 Base-Backbone interact. energy: 0.285 local terms energy: -90.744979 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -138.311607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.311607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.311607 (E_RNA) where: Base-Base interactions energy: -60.905 where: short stacking energy: -55.533 Base-Backbone interact. energy: -0.042 local terms energy: -77.364511 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -14.737 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -124.635209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.635209 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -48.128 Base-Backbone interact. energy: 0.333 local terms energy: -74.815162 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -5.946 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -116.379536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.379536 (E_RNA) where: Base-Base interactions energy: -46.143 where: short stacking energy: -45.185 Base-Backbone interact. energy: 0.293 local terms energy: -70.529668 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -114.599807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.599807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.599807 (E_RNA) where: Base-Base interactions energy: -34.539 where: short stacking energy: -26.044 Base-Backbone interact. energy: -1.218 local terms energy: -78.842613 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -392.706576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.706576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.706576 (E_RNA) where: Base-Base interactions energy: -264.072 where: short stacking energy: -123.134 Base-Backbone interact. energy: -0.010 local terms energy: -128.623845 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -377.780219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.780219 (E_RNA) where: Base-Base interactions energy: -257.918 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.029 local terms energy: -119.833505 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -364.398014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.398014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.398014 (E_RNA) where: Base-Base interactions energy: -250.630 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.004 local terms energy: -113.763257 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -337.701132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.701132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.701132 (E_RNA) where: Base-Base interactions energy: -227.766 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.266 local terms energy: -109.669189 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -287.865652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.865652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.865652 (E_RNA) where: Base-Base interactions energy: -196.443 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.121 local terms energy: -91.302405 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -19.427 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: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -210.097887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.097887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.097887 (E_RNA) where: Base-Base interactions energy: -114.461 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.106 local terms energy: -95.531326 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -138.351074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.351074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.351074 (E_RNA) where: Base-Base interactions energy: -55.454 where: short stacking energy: -46.624 Base-Backbone interact. energy: 0.323 local terms energy: -83.219692 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -16.978 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -119.075059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.075059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.075059 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -37.081 Base-Backbone interact. energy: -0.792 local terms energy: -77.407928 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -109.175390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175390 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -40.604 Base-Backbone interact. energy: 0.391 local terms energy: -62.142662 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -105.776279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.776279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.776279 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -37.149 Base-Backbone interact. energy: 0.123 local terms energy: -58.831422 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -392.567970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567970 (E_RNA) where: Base-Base interactions energy: -268.531 where: short stacking energy: -121.449 Base-Backbone interact. energy: 0.124 local terms energy: -124.161168 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -386.743881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743881 (E_RNA) where: Base-Base interactions energy: -264.656 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.009 local terms energy: -122.078333 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -340.875795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.875795 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.802 local terms energy: -118.676632 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -373.281611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.281611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.281611 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -113.949 Base-Backbone interact. energy: -1.240 local terms energy: -120.117717 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -17.546 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -274.889182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.889182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.889182 (E_RNA) where: Base-Base interactions energy: -180.660 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.170 local terms energy: -94.059582 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -227.690233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690233 (E_RNA) where: Base-Base interactions energy: -136.210 where: short stacking energy: -74.275 Base-Backbone interact. energy: -0.218 local terms energy: -91.262569 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -135.325833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.325833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.325833 (E_RNA) where: Base-Base interactions energy: -48.338 where: short stacking energy: -42.412 Base-Backbone interact. energy: 0.443 local terms energy: -87.430286 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -125.295912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.295912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.295912 (E_RNA) where: Base-Base interactions energy: -48.043 where: short stacking energy: -41.032 Base-Backbone interact. energy: -0.315 local terms energy: -76.938669 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -9.778 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: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -125.469499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.469499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.469499 (E_RNA) where: Base-Base interactions energy: -52.173 where: short stacking energy: -32.303 Base-Backbone interact. energy: 0.545 local terms energy: -73.841619 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -105.710556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.710556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.710556 (E_RNA) where: Base-Base interactions energy: -39.606 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.811 local terms energy: -65.293549 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -390.526257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.526257 (E_RNA) where: Base-Base interactions energy: -266.274 where: short stacking energy: -119.828 Base-Backbone interact. energy: -1.176 local terms energy: -123.076221 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.329 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -388.896963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.896963 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.418 local terms energy: -121.593505 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -334.441757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.441757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.441757 (E_RNA) where: Base-Base interactions energy: -229.755 where: short stacking energy: -87.657 Base-Backbone interact. energy: -0.263 local terms energy: -104.424232 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -27.794 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -373.964396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.964396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.964396 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.197 local terms energy: -114.628157 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -11.793 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -279.148430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.148430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.148430 (E_RNA) where: Base-Base interactions energy: -184.503 where: short stacking energy: -78.826 Base-Backbone interact. energy: 0.162 local terms energy: -94.807632 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -218.566313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.566313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.566313 (E_RNA) where: Base-Base interactions energy: -122.862 where: short stacking energy: -71.328 Base-Backbone interact. energy: -1.141 local terms energy: -94.563291 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -17.452 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -134.896041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.896041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.896041 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -46.628 Base-Backbone interact. energy: -0.625 local terms energy: -70.493369 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -119.677579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.677579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.677579 (E_RNA) where: Base-Base interactions energy: -50.312 where: short stacking energy: -36.848 Base-Backbone interact. energy: -1.607 local terms energy: -67.758617 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -120.335856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335856 (E_RNA) where: Base-Base interactions energy: -44.564 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.347 local terms energy: -75.424143 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -122.250484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.250484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.250484 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -42.758 Base-Backbone interact. energy: 0.079 local terms energy: -79.571325 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -5.229 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -394.716964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.716964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.716964 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.405 local terms energy: -126.370870 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -379.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.503156 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.025 local terms energy: -118.300626 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -383.735810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.735810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.735810 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.044 local terms energy: -123.307715 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -38.944 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -337.241688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.241688 (E_RNA) where: Base-Base interactions energy: -221.363 where: short stacking energy: -102.886 Base-Backbone interact. energy: 0.786 local terms energy: -116.665553 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -288.074188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.074188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.074188 (E_RNA) where: Base-Base interactions energy: -198.849 where: short stacking energy: -74.812 Base-Backbone interact. energy: 0.252 local terms energy: -89.477075 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -15.539 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -204.443072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.443072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.443072 (E_RNA) where: Base-Base interactions energy: -124.970 where: short stacking energy: -71.159 Base-Backbone interact. energy: -0.256 local terms energy: -79.216929 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -134.856976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.856976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.856976 (E_RNA) where: Base-Base interactions energy: -52.303 where: short stacking energy: -42.010 Base-Backbone interact. energy: -0.946 local terms energy: -81.607809 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -11.318 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: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -121.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.954681 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -37.428 Base-Backbone interact. energy: 1.962 local terms energy: -76.530824 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -109.832075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.832075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.832075 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -37.179 Base-Backbone interact. energy: 3.093 local terms energy: -74.223097 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -109.225230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.225230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.225230 (E_RNA) where: Base-Base interactions energy: -40.405 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.819 local terms energy: -68.000575 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -4.826 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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -390.374687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.374687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374687 (E_RNA) where: Base-Base interactions energy: -262.682 where: short stacking energy: -115.157 Base-Backbone interact. energy: 0.653 local terms energy: -128.346042 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -388.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.007299 (E_RNA) where: Base-Base interactions energy: -260.213 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.002 local terms energy: -127.792199 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -378.264898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.264898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.264898 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.028 local terms energy: -119.748108 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -34.492 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: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -330.694336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.694336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.694336 (E_RNA) where: Base-Base interactions energy: -222.851 where: short stacking energy: -95.212 Base-Backbone interact. energy: -0.228 local terms energy: -107.615754 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -25.372 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -304.126767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.126767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.126767 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -86.186 Base-Backbone interact. energy: 1.314 local terms energy: -96.635773 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -213.179796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.179796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.179796 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.810 local terms energy: -89.963397 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -131.179241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.179241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.179241 (E_RNA) where: Base-Base interactions energy: -64.327 where: short stacking energy: -30.464 Base-Backbone interact. energy: 0.595 local terms energy: -67.446868 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 8.742 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -120.301284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.301284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.301284 (E_RNA) where: Base-Base interactions energy: -35.450 where: short stacking energy: -32.477 Base-Backbone interact. energy: 1.426 local terms energy: -86.276717 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -131.742537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.742537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.742537 (E_RNA) where: Base-Base interactions energy: -40.817 where: short stacking energy: -36.798 Base-Backbone interact. energy: -0.124 local terms energy: -90.801671 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -106.312883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.312883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.312883 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.243 local terms energy: -60.734757 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.477 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -389.696702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.696702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.696702 (E_RNA) where: Base-Base interactions energy: -257.913 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.921 local terms energy: -130.862482 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -398.026051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.026051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.026051 (E_RNA) where: Base-Base interactions energy: -273.319 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.614 local terms energy: -124.093327 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -368.634302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.634302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.634302 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.008 local terms energy: -125.812100 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -343.418166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.418166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.418166 (E_RNA) where: Base-Base interactions energy: -231.103 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.317 local terms energy: -111.998294 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -292.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.268301 (E_RNA) where: Base-Base interactions energy: -183.506 where: short stacking energy: -83.503 Base-Backbone interact. energy: -0.683 local terms energy: -108.080010 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -206.166074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.166074 (E_RNA) where: Base-Base interactions energy: -102.876 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.158 local terms energy: -103.131525 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -133.797738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.797738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.797738 (E_RNA) where: Base-Base interactions energy: -53.349 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.222 local terms energy: -80.226218 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -124.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.890010 (E_RNA) where: Base-Base interactions energy: -47.391 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.274 local terms energy: -77.225188 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -121.070979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.070979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.070979 (E_RNA) where: Base-Base interactions energy: -44.448 where: short stacking energy: -44.123 Base-Backbone interact. energy: -0.290 local terms energy: -76.333296 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -109.072797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.072797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.072797 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -39.367 Base-Backbone interact. energy: -0.551 local terms energy: -69.154457 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -392.879063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.879063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.879063 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -115.273 Base-Backbone interact. energy: -0.921 local terms energy: -127.836616 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -390.145945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.145945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.145945 (E_RNA) where: Base-Base interactions energy: -259.671 where: short stacking energy: -122.478 Base-Backbone interact. energy: -0.004 local terms energy: -130.470307 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -18.727 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -379.419943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.419943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.419943 (E_RNA) where: Base-Base interactions energy: -253.871 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.246 local terms energy: -125.302736 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.431 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -350.125297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.125297 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.803 local terms energy: -111.712296 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -297.290435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.290435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.290435 (E_RNA) where: Base-Base interactions energy: -198.246 where: short stacking energy: -75.884 Base-Backbone interact. energy: 0.041 local terms energy: -99.086062 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -221.040202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.040202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.040202 (E_RNA) where: Base-Base interactions energy: -125.409 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.007 local terms energy: -95.624713 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.539 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -126.135534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.135534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.135534 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -43.018 Base-Backbone interact. energy: -1.260 local terms energy: -81.171325 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -129.430927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.430927 (E_RNA) where: Base-Base interactions energy: -46.323 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.726 local terms energy: -82.381575 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -111.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.012490 (E_RNA) where: Base-Base interactions energy: -30.867 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.137 local terms energy: -80.007717 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -119.587646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.587646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.587646 (E_RNA) where: Base-Base interactions energy: -38.398 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.275 local terms energy: -80.914970 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -395.178045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.178045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.178045 (E_RNA) where: Base-Base interactions energy: -278.616 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.002 local terms energy: -116.560658 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -389.074986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.074986 (E_RNA) where: Base-Base interactions energy: -258.148 where: short stacking energy: -121.064 Base-Backbone interact. energy: -1.000 local terms energy: -129.926975 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.779 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: 114 Temperature: 1.000000 Total energy: -375.983046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.983046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983046 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.002 local terms energy: -112.133405 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -325.250833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.250833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250833 (E_RNA) where: Base-Base interactions energy: -222.753 where: short stacking energy: -85.591 Base-Backbone interact. energy: -0.089 local terms energy: -102.409514 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -294.689171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689171 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.212 local terms energy: -94.075686 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -12.196 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -211.170051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.170051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.170051 (E_RNA) where: Base-Base interactions energy: -130.740 where: short stacking energy: -61.494 Base-Backbone interact. energy: -0.524 local terms energy: -79.906317 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -16.365 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -124.899171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.899171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.899171 (E_RNA) where: Base-Base interactions energy: -56.062 where: short stacking energy: -39.252 Base-Backbone interact. energy: -0.098 local terms energy: -68.738328 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -123.396542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.396542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.396542 (E_RNA) where: Base-Base interactions energy: -54.325 where: short stacking energy: -36.450 Base-Backbone interact. energy: -1.011 local terms energy: -68.060030 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -5.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -120.917072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.917072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.917072 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -34.950 Base-Backbone interact. energy: -0.137 local terms energy: -67.610600 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -105.406817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.406817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.406817 (E_RNA) where: Base-Base interactions energy: -40.448 where: short stacking energy: -35.017 Base-Backbone interact. energy: -0.356 local terms energy: -64.602444 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -395.928177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.928177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.928177 (E_RNA) where: Base-Base interactions energy: -270.888 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.017 local terms energy: -125.023278 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -389.337937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337937 (E_RNA) where: Base-Base interactions energy: -266.136 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.304 local terms energy: -122.897808 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -384.376913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.376913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.376913 (E_RNA) where: Base-Base interactions energy: -262.648 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.382 local terms energy: -121.347275 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -303.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.033602 (E_RNA) where: Base-Base interactions energy: -197.817 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.298 local terms energy: -104.918976 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -321.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.477745 (E_RNA) where: Base-Base interactions energy: -210.824 where: short stacking energy: -89.541 Base-Backbone interact. energy: -1.222 local terms energy: -109.432107 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -137.810261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.810261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.810261 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -47.317 Base-Backbone interact. energy: -1.338 local terms energy: -72.563436 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -5.621 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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -191.099253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.099253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.099253 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -44.516 Base-Backbone interact. energy: 0.313 local terms energy: -89.275931 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -9.924 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -123.070442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.070442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.070442 (E_RNA) where: Base-Base interactions energy: -59.928 where: short stacking energy: -34.209 Base-Backbone interact. energy: 3.869 local terms energy: -67.011325 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -112.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635706 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -31.469 Base-Backbone interact. energy: -0.865 local terms energy: -72.109934 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -112.681406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.681406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.681406 (E_RNA) where: Base-Base interactions energy: -48.408 where: short stacking energy: -41.116 Base-Backbone interact. energy: 0.089 local terms energy: -64.362607 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: 1.534 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -393.368940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.368940 (E_RNA) where: Base-Base interactions energy: -264.205 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.008 local terms energy: -129.155161 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -38.819 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -379.341152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.341152 (E_RNA) where: Base-Base interactions energy: -254.631 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.002 local terms energy: -124.708104 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -20.703 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -384.189288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.189288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189288 (E_RNA) where: Base-Base interactions energy: -265.694 where: short stacking energy: -116.807 Base-Backbone interact. energy: -0.630 local terms energy: -117.864366 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.576 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -300.625286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.625286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.625286 (E_RNA) where: Base-Base interactions energy: -185.256 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.081 local terms energy: -115.288739 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -302.160827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.160827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.160827 (E_RNA) where: Base-Base interactions energy: -197.862 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.137 local terms energy: -104.161371 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -150.998349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.998349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.998349 (E_RNA) where: Base-Base interactions energy: -65.473 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.291 local terms energy: -85.234365 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -197.792734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.792734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.792734 (E_RNA) where: Base-Base interactions energy: -116.349 where: short stacking energy: -69.051 Base-Backbone interact. energy: -1.260 local terms energy: -80.183920 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -115.305229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.305229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.305229 (E_RNA) where: Base-Base interactions energy: -44.984 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.049 local terms energy: -70.272066 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -6.732 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: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -128.337627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.337627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.337627 (E_RNA) where: Base-Base interactions energy: -55.815 where: short stacking energy: -40.058 Base-Backbone interact. energy: -0.394 local terms energy: -72.129170 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -6.178 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -102.284858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.284858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.284858 (E_RNA) where: Base-Base interactions energy: -35.343 where: short stacking energy: -21.588 Base-Backbone interact. energy: -0.124 local terms energy: -66.818469 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -5.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -385.151636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.151636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.151636 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -114.747 Base-Backbone interact. energy: -2.318 local terms energy: -126.766918 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.205 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -386.149022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.149022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.149022 (E_RNA) where: Base-Base interactions energy: -257.934 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.199 local terms energy: -128.016402 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -381.578620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.578620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.578620 (E_RNA) where: Base-Base interactions energy: -255.985 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.673 local terms energy: -124.921071 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.335 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -297.919246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919246 (E_RNA) where: Base-Base interactions energy: -205.585 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.224 local terms energy: -92.110457 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -283.739941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.739941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739941 (E_RNA) where: Base-Base interactions energy: -183.232 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.424 local terms energy: -100.083447 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.199 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -216.097305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.097305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.097305 (E_RNA) where: Base-Base interactions energy: -121.738 where: short stacking energy: -53.188 Base-Backbone interact. energy: -1.011 local terms energy: -93.348731 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -17.330 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -127.638389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.638389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.638389 (E_RNA) where: Base-Base interactions energy: -45.218 where: short stacking energy: -43.662 Base-Backbone interact. energy: -0.261 local terms energy: -82.159643 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -8.798 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -141.606771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.606771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.606771 (E_RNA) where: Base-Base interactions energy: -65.639 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.422 local terms energy: -75.546282 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -124.711501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.711501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.711501 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -47.967 Base-Backbone interact. energy: 0.912 local terms energy: -76.016063 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -123.695316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.695316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.695316 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.454 local terms energy: -81.613272 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -397.922692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.922692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.922692 (E_RNA) where: Base-Base interactions energy: -267.083 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.219 local terms energy: -130.621631 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.322 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -391.068172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.068172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068172 (E_RNA) where: Base-Base interactions energy: -266.560 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.287 local terms energy: -124.220208 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -371.175704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.175704 (E_RNA) where: Base-Base interactions energy: -256.006 where: short stacking energy: -120.022 Base-Backbone interact. energy: -0.477 local terms energy: -114.692901 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -298.446823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.446823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.446823 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -73.077 Base-Backbone interact. energy: -0.406 local terms energy: -108.986389 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -291.403291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.403291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.403291 (E_RNA) where: Base-Base interactions energy: -180.712 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.442 local terms energy: -110.249557 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -215.913709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.913709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.913709 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.787 local terms energy: -84.431559 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -174.040046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.040046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040046 (E_RNA) where: Base-Base interactions energy: -94.337 where: short stacking energy: -56.200 Base-Backbone interact. energy: 0.356 local terms energy: -80.058861 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -128.423656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.423656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.423656 (E_RNA) where: Base-Base interactions energy: -56.251 where: short stacking energy: -36.358 Base-Backbone interact. energy: -0.488 local terms energy: -71.684593 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -116.280065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.280065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.280065 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -32.030 Base-Backbone interact. energy: -0.118 local terms energy: -78.866513 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -4.755 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -120.657238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.657238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.657238 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -40.935 Base-Backbone interact. energy: 1.391 local terms energy: -68.240867 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -396.729577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.729577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.729577 (E_RNA) where: Base-Base interactions energy: -269.971 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.679 local terms energy: -126.079113 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -39.758 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -391.877748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877748 (E_RNA) where: Base-Base interactions energy: -264.091 where: short stacking energy: -120.017 Base-Backbone interact. energy: 0.752 local terms energy: -128.539145 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -377.673784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.673784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.673784 (E_RNA) where: Base-Base interactions energy: -254.381 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.587 local terms energy: -122.705581 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -311.084481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.084481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.084481 (E_RNA) where: Base-Base interactions energy: -206.909 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.215 local terms energy: -103.960815 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -25.147 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: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -283.924745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.924745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.924745 (E_RNA) where: Base-Base interactions energy: -191.074 where: short stacking energy: -82.377 Base-Backbone interact. energy: 3.175 local terms energy: -96.025961 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -21.505 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -255.368389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.368389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.368389 (E_RNA) where: Base-Base interactions energy: -156.779 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.107 local terms energy: -98.483085 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -158.489579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.489579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.489579 (E_RNA) where: Base-Base interactions energy: -74.912 where: short stacking energy: -47.245 Base-Backbone interact. energy: -0.224 local terms energy: -83.352669 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -146.777717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.777717 (E_RNA) where: Base-Base interactions energy: -63.759 where: short stacking energy: -41.973 Base-Backbone interact. energy: -0.771 local terms energy: -82.248293 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -13.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -114.783855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.783855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.783855 (E_RNA) where: Base-Base interactions energy: -51.553 where: short stacking energy: -38.665 Base-Backbone interact. energy: -0.242 local terms energy: -62.988582 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -109.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.351104 (E_RNA) where: Base-Base interactions energy: -50.305 where: short stacking energy: -35.638 Base-Backbone interact. energy: -0.512 local terms energy: -58.533440 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -398.813012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.813012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.813012 (E_RNA) where: Base-Base interactions energy: -268.997 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.001 local terms energy: -129.815266 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -21.811 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: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -383.626218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.626218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.626218 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.005 local terms energy: -123.396140 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -383.950254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.950254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.950254 (E_RNA) where: Base-Base interactions energy: -258.526 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.343 local terms energy: -125.082045 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -334.133601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.133601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.133601 (E_RNA) where: Base-Base interactions energy: -223.810 where: short stacking energy: -84.398 Base-Backbone interact. energy: -0.054 local terms energy: -110.269966 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -286.201834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.201834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.201834 (E_RNA) where: Base-Base interactions energy: -191.192 where: short stacking energy: -81.354 Base-Backbone interact. energy: 0.712 local terms energy: -95.721454 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -215.264816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.264816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.264816 (E_RNA) where: Base-Base interactions energy: -135.287 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.141 local terms energy: -79.836732 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -15.794 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -183.598507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.598507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.598507 (E_RNA) where: Base-Base interactions energy: -97.260 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.512 local terms energy: -85.826464 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -9.584 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -121.891518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891518 (E_RNA) where: Base-Base interactions energy: -48.571 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.262 local terms energy: -73.057969 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -7.292 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -132.373257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.373257 (E_RNA) where: Base-Base interactions energy: -54.622 where: short stacking energy: -38.741 Base-Backbone interact. energy: -1.955 local terms energy: -75.796199 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -115.263397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.263397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.263397 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.419 local terms energy: -73.022834 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -395.137049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137049 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -113.006 Base-Backbone interact. energy: -1.243 local terms energy: -126.311816 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -378.792315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.792315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.792315 (E_RNA) where: Base-Base interactions energy: -259.787 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.788 local terms energy: -118.217025 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -378.955708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.955708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.955708 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.000 local terms energy: -125.785717 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -338.202808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.202808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.202808 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.091 local terms energy: -113.773267 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -285.154636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.154636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.154636 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -84.084 Base-Backbone interact. energy: -1.022 local terms energy: -98.000237 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -20.836 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -206.648453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.648453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.648453 (E_RNA) where: Base-Base interactions energy: -116.965 where: short stacking energy: -66.779 Base-Backbone interact. energy: -1.631 local terms energy: -88.052977 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -129.056821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.056821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.056821 (E_RNA) where: Base-Base interactions energy: -52.496 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.031 local terms energy: -76.529865 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -127.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.876857 (E_RNA) where: Base-Base interactions energy: -67.066 where: short stacking energy: -40.427 Base-Backbone interact. energy: -0.802 local terms energy: -60.009033 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: 5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -117.032840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032840 (E_RNA) where: Base-Base interactions energy: -46.296 where: short stacking energy: -46.296 Base-Backbone interact. energy: 0.198 local terms energy: -70.935404 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -11.589 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -103.205586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.205586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.205586 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -35.968 Base-Backbone interact. energy: 0.816 local terms energy: -64.236727 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -395.316899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.316899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316899 (E_RNA) where: Base-Base interactions energy: -275.369 where: short stacking energy: -119.373 Base-Backbone interact. energy: -0.013 local terms energy: -119.935068 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -382.987662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.987662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.987662 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.746 local terms energy: -118.134946 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -34.732 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -374.223027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.223027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.223027 (E_RNA) where: Base-Base interactions energy: -249.076 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.016 local terms energy: -125.131533 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -341.777493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.777493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.777493 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.815 local terms energy: -119.201118 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -29.147 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -288.150949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.150949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.150949 (E_RNA) where: Base-Base interactions energy: -185.489 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.322 local terms energy: -102.340380 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -16.826 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -193.797451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.797451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.797451 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -51.107 Base-Backbone interact. energy: -0.668 local terms energy: -83.993164 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -140.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.284375 (E_RNA) where: Base-Base interactions energy: -66.277 where: short stacking energy: -52.294 Base-Backbone interact. energy: 1.171 local terms energy: -75.178087 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -6.527 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: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -138.710235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.710235 (E_RNA) where: Base-Base interactions energy: -53.450 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.658 local terms energy: -84.602044 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -118.132914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.132914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.132914 (E_RNA) where: Base-Base interactions energy: -43.547 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.034 local terms energy: -74.551794 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: 0.434 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: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -108.731059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.731059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.731059 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -35.874 Base-Backbone interact. energy: -0.044 local terms energy: -71.640734 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -3.971 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -397.253268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.253268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.253268 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.001 local terms energy: -128.567921 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -20.379 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: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -380.551874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.551874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.551874 (E_RNA) where: Base-Base interactions energy: -260.030 where: short stacking energy: -112.591 Base-Backbone interact. energy: -1.578 local terms energy: -118.943993 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -376.014875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.014875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.014875 (E_RNA) where: Base-Base interactions energy: -258.089 where: short stacking energy: -111.775 Base-Backbone interact. energy: -0.162 local terms energy: -117.763852 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -315.113008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.113008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.113008 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -91.003 Base-Backbone interact. energy: -0.284 local terms energy: -106.678680 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -32.339 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -279.726761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.726761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726761 (E_RNA) where: Base-Base interactions energy: -189.665 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.259 local terms energy: -89.803307 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -13.103 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -141.048687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.048687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.048687 (E_RNA) where: Base-Base interactions energy: -58.144 where: short stacking energy: -50.413 Base-Backbone interact. energy: -0.091 local terms energy: -82.813618 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -194.679189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.679189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.679189 (E_RNA) where: Base-Base interactions energy: -113.756 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.256 local terms energy: -80.667423 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -146.557353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.557353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.557353 (E_RNA) where: Base-Base interactions energy: -85.204 where: short stacking energy: -43.901 Base-Backbone interact. energy: 2.423 local terms energy: -63.776321 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -137.076080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.076080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.076080 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -31.201 Base-Backbone interact. energy: 1.938 local terms energy: -72.357518 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -9.792 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -114.332209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.332209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.332209 (E_RNA) where: Base-Base interactions energy: -33.983 where: short stacking energy: -31.045 Base-Backbone interact. energy: -0.241 local terms energy: -80.108400 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -401.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.544287 (E_RNA) where: Base-Base interactions energy: -270.308 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.761 local terms energy: -130.475008 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -395.593328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.593328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.593328 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -124.042 Base-Backbone interact. energy: 0.496 local terms energy: -126.768546 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -371.843624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.843624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.843624 (E_RNA) where: Base-Base interactions energy: -252.746 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.228 local terms energy: -118.869884 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -15.394 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -297.269104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.269104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.269104 (E_RNA) where: Base-Base interactions energy: -188.499 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.125 local terms energy: -108.644582 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -284.774932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.774932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.774932 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -82.587 Base-Backbone interact. energy: -1.162 local terms energy: -96.991389 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -190.732286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.732286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.732286 (E_RNA) where: Base-Base interactions energy: -98.124 where: short stacking energy: -55.115 Base-Backbone interact. energy: -0.643 local terms energy: -91.965673 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -190.454997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.454997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.454997 (E_RNA) where: Base-Base interactions energy: -108.493 where: short stacking energy: -62.889 Base-Backbone interact. energy: 2.906 local terms energy: -84.868747 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -14.168 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -127.023377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.023377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.023377 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -35.450 Base-Backbone interact. energy: -0.869 local terms energy: -70.022052 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -123.121378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.121378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.121378 (E_RNA) where: Base-Base interactions energy: -51.556 where: short stacking energy: -30.639 Base-Backbone interact. energy: 2.874 local terms energy: -74.439875 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -107.825963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.825963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.825963 (E_RNA) where: Base-Base interactions energy: -44.047 where: short stacking energy: -32.189 Base-Backbone interact. energy: -0.062 local terms energy: -63.717501 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -387.941187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.941187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.941187 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.156 local terms energy: -123.098988 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.849 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -381.387361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387361 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.188 local terms energy: -124.868732 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -381.475630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.475630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.475630 (E_RNA) where: Base-Base interactions energy: -257.443 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.289 local terms energy: -123.743095 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.362 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -301.023919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.023919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.023919 (E_RNA) where: Base-Base interactions energy: -202.899 where: short stacking energy: -78.686 Base-Backbone interact. energy: -1.227 local terms energy: -96.897010 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -295.324090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.324090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.324090 (E_RNA) where: Base-Base interactions energy: -194.172 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.545 local terms energy: -100.607501 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -148.121593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.121593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.121593 (E_RNA) where: Base-Base interactions energy: -73.219 where: short stacking energy: -56.616 Base-Backbone interact. energy: 0.394 local terms energy: -75.296859 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -4.301 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: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -168.826302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.826302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826302 (E_RNA) where: Base-Base interactions energy: -94.578 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.182 local terms energy: -74.067126 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -7.468 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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -127.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.600704 (E_RNA) where: Base-Base interactions energy: -45.691 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.349 local terms energy: -81.560618 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -4.427 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: 125 Temperature: 1.300000 Total energy: -116.381096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.381096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.381096 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.242 local terms energy: -75.895269 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -97.367015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.367015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.367015 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -29.789 Base-Backbone interact. energy: -0.330 local terms energy: -62.298958 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: 7.649 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -401.934834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.934834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.934834 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.646 local terms energy: -122.084611 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -388.750795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.750795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.750795 (E_RNA) where: Base-Base interactions energy: -261.629 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.001 local terms energy: -127.121206 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -377.148962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.148962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.148962 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.550 local terms energy: -120.604298 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -325.387336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.387336 (E_RNA) where: Base-Base interactions energy: -214.716 where: short stacking energy: -93.448 Base-Backbone interact. energy: -1.535 local terms energy: -109.136211 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -331.866613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.866613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.866613 (E_RNA) where: Base-Base interactions energy: -226.857 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.460 local terms energy: -104.549867 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -143.809949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.809949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.809949 (E_RNA) where: Base-Base interactions energy: -57.551 where: short stacking energy: -36.327 Base-Backbone interact. energy: -1.314 local terms energy: -84.945474 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -127.314522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.314522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.314522 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -42.095 Base-Backbone interact. energy: 0.740 local terms energy: -79.846094 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -12.519 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -154.047654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.047654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.047654 (E_RNA) where: Base-Base interactions energy: -76.644 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.170 local terms energy: -77.233359 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -119.625203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.625203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.625203 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -32.912 Base-Backbone interact. energy: -0.196 local terms energy: -73.054726 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -10.763 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -110.530831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.530831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.530831 (E_RNA) where: Base-Base interactions energy: -34.622 where: short stacking energy: -35.154 Base-Backbone interact. energy: -0.149 local terms energy: -75.759639 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -397.790690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.790690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.790690 (E_RNA) where: Base-Base interactions energy: -270.856 where: short stacking energy: -119.276 Base-Backbone interact. energy: 0.064 local terms energy: -126.999031 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -393.519039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519039 (E_RNA) where: Base-Base interactions energy: -266.055 where: short stacking energy: -121.834 Base-Backbone interact. energy: 0.710 local terms energy: -128.174172 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -39.033 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: 127 Temperature: 1.000000 Total energy: -370.342972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342972 (E_RNA) where: Base-Base interactions energy: -252.153 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.197 local terms energy: -117.992702 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -299.412545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.412545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.412545 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -89.405 Base-Backbone interact. energy: -1.059 local terms energy: -102.009582 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -310.192586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.192586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192586 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.821 local terms energy: -117.276379 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -149.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.872649 (E_RNA) where: Base-Base interactions energy: -75.003 where: short stacking energy: -58.109 Base-Backbone interact. energy: 0.262 local terms energy: -75.131475 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.341 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -135.863617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.863617 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -44.179 Base-Backbone interact. energy: -0.838 local terms energy: -90.277263 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -14.078 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -120.043913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.043913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.043913 (E_RNA) where: Base-Base interactions energy: -57.960 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.611 local terms energy: -61.472261 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: 2.389 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: 127 Temperature: 1.300000 Total energy: -116.483127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.483127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.483127 (E_RNA) where: Base-Base interactions energy: -38.807 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.364 local terms energy: -77.312269 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -106.744075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.744075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.744075 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -25.435 Base-Backbone interact. energy: 0.058 local terms energy: -72.043059 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -386.661334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.661334 (E_RNA) where: Base-Base interactions energy: -260.910 where: short stacking energy: -119.333 Base-Backbone interact. energy: -0.043 local terms energy: -125.708380 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -386.264336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.264336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264336 (E_RNA) where: Base-Base interactions energy: -261.422 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.125 local terms energy: -124.717303 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.253 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: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -379.466111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.466111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466111 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.968 local terms energy: -120.325462 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -32.889 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -311.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.252750 (E_RNA) where: Base-Base interactions energy: -211.242 where: short stacking energy: -91.874 Base-Backbone interact. energy: -1.301 local terms energy: -98.708773 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -26.463 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -313.037264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.037264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.037264 (E_RNA) where: Base-Base interactions energy: -210.073 where: short stacking energy: -89.348 Base-Backbone interact. energy: -1.822 local terms energy: -101.141807 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -26.888 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -158.360274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.360274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.360274 (E_RNA) where: Base-Base interactions energy: -68.940 where: short stacking energy: -49.346 Base-Backbone interact. energy: -1.005 local terms energy: -88.415398 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -6.873 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -142.272153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.272153 (E_RNA) where: Base-Base interactions energy: -65.396 where: short stacking energy: -58.076 Base-Backbone interact. energy: 2.509 local terms energy: -79.384599 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -113.771265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.771265 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.095 local terms energy: -78.742865 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -119.164191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.164191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.164191 (E_RNA) where: Base-Base interactions energy: -41.768 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.151 local terms energy: -77.246103 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -4.636 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -108.168780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.168780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.168780 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -33.840 Base-Backbone interact. energy: 0.058 local terms energy: -70.068026 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -391.224385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.224385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.224385 (E_RNA) where: Base-Base interactions energy: -271.681 where: short stacking energy: -122.406 Base-Backbone interact. energy: -0.018 local terms energy: -119.524867 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -389.031374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.031374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.031374 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -124.342 Base-Backbone interact. energy: -1.304 local terms energy: -124.862762 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -374.266959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.266959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266959 (E_RNA) where: Base-Base interactions energy: -257.015 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.040 local terms energy: -117.212457 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -327.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.285815 (E_RNA) where: Base-Base interactions energy: -217.878 where: short stacking energy: -90.341 Base-Backbone interact. energy: 0.415 local terms energy: -109.822243 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -275.043736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.043736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.043736 (E_RNA) where: Base-Base interactions energy: -179.555 where: short stacking energy: -78.710 Base-Backbone interact. energy: -0.042 local terms energy: -95.446459 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -13.065 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -132.548363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.548363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.548363 (E_RNA) where: Base-Base interactions energy: -47.990 where: short stacking energy: -44.196 Base-Backbone interact. energy: -0.510 local terms energy: -84.047867 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -129.296810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.296810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.296810 (E_RNA) where: Base-Base interactions energy: -61.579 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.289 local terms energy: -67.428724 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: 1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -121.312781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.312781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.312781 (E_RNA) where: Base-Base interactions energy: -51.838 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.344 local terms energy: -69.130886 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -8.288 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -124.838553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.838553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.838553 (E_RNA) where: Base-Base interactions energy: -60.060 where: short stacking energy: -47.661 Base-Backbone interact. energy: -1.037 local terms energy: -63.742142 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -121.993472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.993472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.993472 (E_RNA) where: Base-Base interactions energy: -40.267 where: short stacking energy: -34.396 Base-Backbone interact. energy: 0.014 local terms energy: -81.739874 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -5.263 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -391.143471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143471 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -116.074 Base-Backbone interact. energy: -0.644 local terms energy: -128.077960 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -379.690465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.690465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.690465 (E_RNA) where: Base-Base interactions energy: -257.625 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.576 local terms energy: -121.489299 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -342.256177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256177 (E_RNA) where: Base-Base interactions energy: -229.386 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.107 local terms energy: -112.763046 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -373.359035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.359035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.359035 (E_RNA) where: Base-Base interactions energy: -259.517 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.486 local terms energy: -113.356082 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -299.546231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546231 (E_RNA) where: Base-Base interactions energy: -187.049 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.505 local terms energy: -111.991699 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.678 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -124.504560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.504560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.504560 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -37.263 Base-Backbone interact. energy: -0.926 local terms energy: -84.466313 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -127.494847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.494847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.494847 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -49.199 Base-Backbone interact. energy: -0.238 local terms energy: -78.056951 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -6.579 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -121.020979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020979 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.140 local terms energy: -79.927153 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -108.519507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.519507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.519507 (E_RNA) where: Base-Base interactions energy: -36.858 where: short stacking energy: -35.023 Base-Backbone interact. energy: -1.207 local terms energy: -70.454804 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -10.661 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -112.119126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.119126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.119126 (E_RNA) where: Base-Base interactions energy: -37.254 where: short stacking energy: -37.254 Base-Backbone interact. energy: 0.344 local terms energy: -75.209275 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -394.172891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.172891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.172891 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.217 local terms energy: -128.009338 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.243 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -386.605092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.605092 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.490 local terms energy: -128.022614 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -340.743325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.743325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.743325 (E_RNA) where: Base-Base interactions energy: -234.916 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.636 local terms energy: -105.191631 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -29.628 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -377.091988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.091988 (E_RNA) where: Base-Base interactions energy: -252.174 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.616 local terms energy: -124.301594 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -293.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.454880 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.401 local terms energy: -92.311831 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -9.496 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -142.591486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.591486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.591486 (E_RNA) where: Base-Base interactions energy: -57.540 where: short stacking energy: -51.260 Base-Backbone interact. energy: -0.203 local terms energy: -84.848773 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -11.375 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -120.044641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044641 (E_RNA) where: Base-Base interactions energy: -49.285 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.057 local terms energy: -70.702421 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -126.445868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.445868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.445868 (E_RNA) where: Base-Base interactions energy: -54.414 where: short stacking energy: -39.635 Base-Backbone interact. energy: 0.040 local terms energy: -72.072125 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -7.480 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -120.028925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.028925 (E_RNA) where: Base-Base interactions energy: -51.450 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.710 local terms energy: -67.869297 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -103.390471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.390471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.390471 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -35.979 Base-Backbone interact. energy: -0.282 local terms energy: -57.387644 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -392.496720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.496720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.496720 (E_RNA) where: Base-Base interactions energy: -264.031 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.034 local terms energy: -128.431890 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -391.227691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.227691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.227691 (E_RNA) where: Base-Base interactions energy: -262.565 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.002 local terms energy: -128.661098 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -386.075309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075309 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.412 local terms energy: -123.387221 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -326.191907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.191907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191907 (E_RNA) where: Base-Base interactions energy: -216.810 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.177 local terms energy: -109.204713 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -289.889851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.889851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.889851 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.182 local terms energy: -94.656991 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -136.639100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.639100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.639100 (E_RNA) where: Base-Base interactions energy: -51.882 where: short stacking energy: -50.033 Base-Backbone interact. energy: 0.469 local terms energy: -85.226971 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -5.951 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -121.046107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.046107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.046107 (E_RNA) where: Base-Base interactions energy: -54.766 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.264 local terms energy: -66.016276 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -12.945 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -120.123196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.123196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.123196 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.078 local terms energy: -72.426512 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -3.465 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -108.983628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.983628 (E_RNA) where: Base-Base interactions energy: -40.310 where: short stacking energy: -30.942 Base-Backbone interact. energy: -1.035 local terms energy: -67.638490 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.620833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620833 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.480 local terms energy: -64.386821 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -392.437362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.437362 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.004 local terms energy: -125.247619 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -387.623361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.623361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623361 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.180 local terms energy: -130.318862 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -378.084350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.084350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.084350 (E_RNA) where: Base-Base interactions energy: -254.641 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.006 local terms energy: -123.437073 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -292.059714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.059714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.059714 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.603 local terms energy: -100.329443 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -12.954 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: 133 Temperature: 1.100000 Total energy: -321.105971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.105971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.105971 (E_RNA) where: Base-Base interactions energy: -216.704 where: short stacking energy: -104.541 Base-Backbone interact. energy: -0.895 local terms energy: -103.507500 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -28.263 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -154.217750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.217750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.217750 (E_RNA) where: Base-Base interactions energy: -71.282 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.112 local terms energy: -82.823232 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -141.667421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.667421 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.354 local terms energy: -73.647799 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -123.262494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.262494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.262494 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -47.225 Base-Backbone interact. energy: 0.434 local terms energy: -69.798757 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -125.373133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.373133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.373133 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.080 local terms energy: -81.623861 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -120.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.268980 (E_RNA) where: Base-Base interactions energy: -56.524 where: short stacking energy: -34.422 Base-Backbone interact. energy: 0.018 local terms energy: -63.762402 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -6.120 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: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -393.734368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.734368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.734368 (E_RNA) where: Base-Base interactions energy: -266.492 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.002 local terms energy: -127.240372 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -392.096753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.096753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.096753 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.008 local terms energy: -125.508120 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -367.246057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246057 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.217 local terms energy: -124.226006 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -14.859 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -309.160067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.160067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160067 (E_RNA) where: Base-Base interactions energy: -201.995 where: short stacking energy: -86.330 Base-Backbone interact. energy: 2.084 local terms energy: -109.249393 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -21.045 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -307.027305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.027305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027305 (E_RNA) where: Base-Base interactions energy: -198.310 where: short stacking energy: -90.831 Base-Backbone interact. energy: 0.579 local terms energy: -109.297126 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -128.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.196695 (E_RNA) where: Base-Base interactions energy: -44.316 where: short stacking energy: -39.204 Base-Backbone interact. energy: -0.751 local terms energy: -83.130002 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -134.595445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.595445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.595445 (E_RNA) where: Base-Base interactions energy: -46.774 where: short stacking energy: -41.811 Base-Backbone interact. energy: -0.457 local terms energy: -87.364840 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -122.522402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522402 (E_RNA) where: Base-Base interactions energy: -44.244 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.136 local terms energy: -78.143135 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.776 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -118.554696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.554696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.554696 (E_RNA) where: Base-Base interactions energy: -37.287 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.155 local terms energy: -81.112554 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -104.605982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.605982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.605982 (E_RNA) where: Base-Base interactions energy: -37.563 where: short stacking energy: -37.177 Base-Backbone interact. energy: -0.135 local terms energy: -66.908366 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -391.893421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893421 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.217 local terms energy: -123.648081 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -376.528370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.528370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528370 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.002 local terms energy: -120.112974 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -30.216 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -384.843742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.843742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.843742 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -118.914 Base-Backbone interact. energy: -1.131 local terms energy: -122.552370 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -319.748181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.748181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.748181 (E_RNA) where: Base-Base interactions energy: -212.600 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.747 local terms energy: -106.401625 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -25.600 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: 135 Temperature: 1.100000 Total energy: -295.605563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.605563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.605563 (E_RNA) where: Base-Base interactions energy: -196.170 where: short stacking energy: -82.546 Base-Backbone interact. energy: -0.167 local terms energy: -99.268773 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -22.612 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -158.502011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.502011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.502011 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.069 local terms energy: -87.431742 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -120.145113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.145113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.145113 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -37.274 Base-Backbone interact. energy: -2.321 local terms energy: -73.418339 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: 4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -134.727951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.727951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.727951 (E_RNA) where: Base-Base interactions energy: -58.532 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.393 local terms energy: -75.802937 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -120.522912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.522912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.522912 (E_RNA) where: Base-Base interactions energy: -45.570 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.253 local terms energy: -74.700079 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -108.411540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.411540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.411540 (E_RNA) where: Base-Base interactions energy: -38.832 where: short stacking energy: -28.762 Base-Backbone interact. energy: -2.055 local terms energy: -67.525055 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -389.097230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.097230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.097230 (E_RNA) where: Base-Base interactions energy: -263.556 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.092 local terms energy: -125.449486 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -383.282114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.282114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.282114 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.103 local terms energy: -124.245040 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.870 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: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -378.580100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580100 (E_RNA) where: Base-Base interactions energy: -258.358 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.006 local terms energy: -120.216232 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -333.507855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.507855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.507855 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.252 local terms energy: -113.228204 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -296.357465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.357465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.357465 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.551 local terms energy: -105.261196 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -137.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.117945 (E_RNA) where: Base-Base interactions energy: -57.991 where: short stacking energy: -44.348 Base-Backbone interact. energy: 2.254 local terms energy: -81.381277 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -131.627223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.627223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.627223 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -35.807 Base-Backbone interact. energy: 0.375 local terms energy: -83.775934 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -121.508359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508359 (E_RNA) where: Base-Base interactions energy: -51.580 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.230 local terms energy: -69.698317 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -120.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.131900 (E_RNA) where: Base-Base interactions energy: -52.989 where: short stacking energy: -27.722 Base-Backbone interact. energy: -0.045 local terms energy: -67.097688 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -105.490968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.490968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490968 (E_RNA) where: Base-Base interactions energy: -37.546 where: short stacking energy: -33.163 Base-Backbone interact. energy: -0.491 local terms energy: -67.454122 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -387.707929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.707929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.707929 (E_RNA) where: Base-Base interactions energy: -266.240 where: short stacking energy: -122.856 Base-Backbone interact. energy: -1.006 local terms energy: -120.462159 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -14.828 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -378.022790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.022790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022790 (E_RNA) where: Base-Base interactions energy: -255.216 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.592 local terms energy: -122.214698 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -20.834 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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -377.023786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.023786 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.003 local terms energy: -118.366462 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -347.273082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.273082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273082 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -94.874 Base-Backbone interact. energy: -0.516 local terms energy: -117.257035 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -17.731 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -304.916651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.916651 (E_RNA) where: Base-Base interactions energy: -198.797 where: short stacking energy: -90.446 Base-Backbone interact. energy: 2.128 local terms energy: -108.247221 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -134.293056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.293056 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -47.413 Base-Backbone interact. energy: 0.366 local terms energy: -81.945407 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -3.330 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: 137 Temperature: 1.200000 Total energy: -157.037696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.037696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.037696 (E_RNA) where: Base-Base interactions energy: -82.582 where: short stacking energy: -56.229 Base-Backbone interact. energy: 0.822 local terms energy: -75.278365 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -6.862 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -126.375279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.375279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.375279 (E_RNA) where: Base-Base interactions energy: -53.106 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.369 local terms energy: -72.900222 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -116.933760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.933760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.933760 (E_RNA) where: Base-Base interactions energy: -46.475 where: short stacking energy: -32.206 Base-Backbone interact. energy: -0.122 local terms energy: -70.336116 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -108.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.582426 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -28.668 Base-Backbone interact. energy: -1.523 local terms energy: -70.925109 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -388.250043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.250043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.250043 (E_RNA) where: Base-Base interactions energy: -275.133 where: short stacking energy: -120.047 Base-Backbone interact. energy: -0.166 local terms energy: -112.950761 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -394.569549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.569549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.569549 (E_RNA) where: Base-Base interactions energy: -271.070 where: short stacking energy: -121.499 Base-Backbone interact. energy: 0.259 local terms energy: -123.758311 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -371.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.599276 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.004 local terms energy: -117.776743 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -337.638949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.638949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.638949 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.195 local terms energy: -119.247010 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -290.807246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.807246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.807246 (E_RNA) where: Base-Base interactions energy: -187.401 where: short stacking energy: -85.374 Base-Backbone interact. energy: -0.887 local terms energy: -102.518908 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -146.052917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.052917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.052917 (E_RNA) where: Base-Base interactions energy: -58.520 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.081 local terms energy: -87.452052 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -177.683492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.683492 (E_RNA) where: Base-Base interactions energy: -97.210 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.767 local terms energy: -79.706811 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -156.691854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.691854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.691854 (E_RNA) where: Base-Base interactions energy: -77.312 where: short stacking energy: -51.524 Base-Backbone interact. energy: -0.116 local terms energy: -79.263835 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -118.216332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.216332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.216332 (E_RNA) where: Base-Base interactions energy: -41.338 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.467 local terms energy: -76.411426 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -113.502319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.502319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.502319 (E_RNA) where: Base-Base interactions energy: -50.147 where: short stacking energy: -25.386 Base-Backbone interact. energy: 0.288 local terms energy: -63.643759 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -394.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.111041 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -126.865 Base-Backbone interact. energy: -1.198 local terms energy: -120.433596 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -386.282681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.282681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282681 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.003 local terms energy: -119.400540 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -14.491 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: 139 Temperature: 1.000000 Total energy: -374.174421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.174421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174421 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.058 local terms energy: -114.424332 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -331.344062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.344062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.344062 (E_RNA) where: Base-Base interactions energy: -227.936 where: short stacking energy: -86.857 Base-Backbone interact. energy: -0.216 local terms energy: -103.192185 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -298.891322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.891322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891322 (E_RNA) where: Base-Base interactions energy: -199.943 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.826 local terms energy: -98.123069 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -179.634514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.634514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.634514 (E_RNA) where: Base-Base interactions energy: -105.438 where: short stacking energy: -54.111 Base-Backbone interact. energy: 0.028 local terms energy: -74.223818 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.991 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -143.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.960690 (E_RNA) where: Base-Base interactions energy: -72.441 where: short stacking energy: -59.526 Base-Backbone interact. energy: -1.013 local terms energy: -70.506283 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -12.758 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -137.221356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.221356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.221356 (E_RNA) where: Base-Base interactions energy: -69.054 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.177 local terms energy: -67.990751 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -129.949926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.949926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.949926 (E_RNA) where: Base-Base interactions energy: -52.806 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.088 local terms energy: -77.055978 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.573 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -110.853855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.853855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.853855 (E_RNA) where: Base-Base interactions energy: -48.682 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.593 local terms energy: -61.578450 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -9.009 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -387.980160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.980160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.980160 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.141 local terms energy: -131.139323 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -383.187674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.187674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.187674 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.296 local terms energy: -127.801495 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -346.155852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.155852 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.011 local terms energy: -113.397085 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -366.055503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055503 (E_RNA) where: Base-Base interactions energy: -257.787 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.063 local terms energy: -108.205356 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -286.560483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.560483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.560483 (E_RNA) where: Base-Base interactions energy: -190.449 where: short stacking energy: -78.816 Base-Backbone interact. energy: -0.523 local terms energy: -95.587883 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -18.183 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -173.847450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.847450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.847450 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -49.740 Base-Backbone interact. energy: -0.159 local terms energy: -83.010781 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -127.321396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.321396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.321396 (E_RNA) where: Base-Base interactions energy: -55.822 where: short stacking energy: -48.985 Base-Backbone interact. energy: 2.091 local terms energy: -73.590779 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -6.820 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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -138.662393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.662393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.662393 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.251 local terms energy: -72.722831 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -110.331322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.331322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.331322 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -32.671 Base-Backbone interact. energy: -0.481 local terms energy: -63.999257 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -7.114 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -113.546163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.546163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.546163 (E_RNA) where: Base-Base interactions energy: -38.565 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.116 local terms energy: -74.865208 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -3.447 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: 141 Temperature: 0.900000 Total energy: -387.195356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.195356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.195356 (E_RNA) where: Base-Base interactions energy: -265.775 where: short stacking energy: -120.293 Base-Backbone interact. energy: -0.019 local terms energy: -121.401784 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -388.131152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.131152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.131152 (E_RNA) where: Base-Base interactions energy: -260.844 where: short stacking energy: -127.002 Base-Backbone interact. energy: -0.372 local terms energy: -126.914358 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -38.424 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -350.391195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.391195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.391195 (E_RNA) where: Base-Base interactions energy: -234.095 where: short stacking energy: -101.666 Base-Backbone interact. energy: -0.487 local terms energy: -115.809255 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -375.779733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779733 (E_RNA) where: Base-Base interactions energy: -250.692 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.005 local terms energy: -125.083022 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.303 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -282.708665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.708665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.708665 (E_RNA) where: Base-Base interactions energy: -179.468 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.767 local terms energy: -102.473649 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -187.600514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.600514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.600514 (E_RNA) where: Base-Base interactions energy: -91.686 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.981 local terms energy: -94.933706 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -145.410442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.410442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.410442 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -45.198 Base-Backbone interact. energy: -1.389 local terms energy: -89.200912 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -14.145 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -117.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.672055 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.201 local terms energy: -67.953660 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -5.253 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -121.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832735 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.949 local terms energy: -70.084701 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -112.232374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.232374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.232374 (E_RNA) where: Base-Base interactions energy: -52.973 where: short stacking energy: -33.320 Base-Backbone interact. energy: -0.267 local terms energy: -58.991691 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: 1.002 tors. eta vs tors. theta energy: -3.215 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: 142 Temperature: 0.900000 Total energy: -395.022222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.022222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.022222 (E_RNA) where: Base-Base interactions energy: -265.407 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.539 local terms energy: -129.076428 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -379.790523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.790523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.790523 (E_RNA) where: Base-Base interactions energy: -262.655 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.441 local terms energy: -116.694543 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -378.724087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.724087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.724087 (E_RNA) where: Base-Base interactions energy: -259.750 where: short stacking energy: -120.016 Base-Backbone interact. energy: -0.012 local terms energy: -118.961381 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -333.303261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.303261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.303261 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.536 local terms energy: -111.264644 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -283.684843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684843 (E_RNA) where: Base-Base interactions energy: -190.413 where: short stacking energy: -84.243 Base-Backbone interact. energy: -1.252 local terms energy: -92.020796 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -16.873 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -194.877492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.877492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.877492 (E_RNA) where: Base-Base interactions energy: -98.278 where: short stacking energy: -64.526 Base-Backbone interact. energy: -0.110 local terms energy: -96.489354 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -17.220 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -132.124153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.124153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.124153 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -43.476 Base-Backbone interact. energy: 0.304 local terms energy: -77.104141 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -8.288 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -130.812287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.812287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.812287 (E_RNA) where: Base-Base interactions energy: -47.399 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.285 local terms energy: -83.128322 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -118.943935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.943935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.943935 (E_RNA) where: Base-Base interactions energy: -46.503 where: short stacking energy: -43.129 Base-Backbone interact. energy: -0.258 local terms energy: -72.183235 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -114.603109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.603109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.603109 (E_RNA) where: Base-Base interactions energy: -40.962 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.856 local terms energy: -72.784381 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -396.460846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.460846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.460846 (E_RNA) where: Base-Base interactions energy: -267.131 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.652 local terms energy: -128.678136 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -382.921010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.921010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.921010 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -116.328 Base-Backbone interact. energy: 1.389 local terms energy: -126.986536 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -373.609602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.609602 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -117.797 Base-Backbone interact. energy: 0.757 local terms energy: -118.310359 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -326.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.818212 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -100.783 Base-Backbone interact. energy: -0.132 local terms energy: -109.822289 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -284.680878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680878 (E_RNA) where: Base-Base interactions energy: -190.989 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.543 local terms energy: -93.149053 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -181.949976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.949976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.949976 (E_RNA) where: Base-Base interactions energy: -87.867 where: short stacking energy: -53.922 Base-Backbone interact. energy: 0.366 local terms energy: -94.449011 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -136.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.556940 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -46.462 Base-Backbone interact. energy: 0.819 local terms energy: -69.864386 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -6.372 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: 143 Temperature: 1.250000 Total energy: -125.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.558234 (E_RNA) where: Base-Base interactions energy: -59.555 where: short stacking energy: -20.413 Base-Backbone interact. energy: -0.446 local terms energy: -65.557495 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: 3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -115.689287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.689287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.689287 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -41.121 Base-Backbone interact. energy: 0.454 local terms energy: -60.337872 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -4.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -112.180555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.180555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.180555 (E_RNA) where: Base-Base interactions energy: -46.454 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.045 local terms energy: -65.681197 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -11.085 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -391.354503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354503 (E_RNA) where: Base-Base interactions energy: -274.259 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.498 local terms energy: -116.597160 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -388.992492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.992492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.992492 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.005 local terms energy: -121.657181 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -386.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.536488 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.023 local terms energy: -125.813408 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.886 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -344.525540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.525540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.525540 (E_RNA) where: Base-Base interactions energy: -232.607 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.012 local terms energy: -111.906481 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -295.625110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.625110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.625110 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -89.290 Base-Backbone interact. energy: 1.140 local terms energy: -95.408437 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -189.067822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.067822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.067822 (E_RNA) where: Base-Base interactions energy: -106.425 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.588 local terms energy: -82.055325 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -129.395022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.395022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.395022 (E_RNA) where: Base-Base interactions energy: -50.056 where: short stacking energy: -38.298 Base-Backbone interact. energy: -1.162 local terms energy: -78.177007 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -121.331983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.331983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.331983 (E_RNA) where: Base-Base interactions energy: -51.588 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.254 local terms energy: -69.489694 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -119.271636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.271636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.271636 (E_RNA) where: Base-Base interactions energy: -52.044 where: short stacking energy: -20.733 Base-Backbone interact. energy: -0.455 local terms energy: -66.772141 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -2.947 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -111.678648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678648 (E_RNA) where: Base-Base interactions energy: -38.437 where: short stacking energy: -28.548 Base-Backbone interact. energy: -1.187 local terms energy: -72.054651 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -400.861580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.861580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.861580 (E_RNA) where: Base-Base interactions energy: -268.647 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.802 local terms energy: -131.413151 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -389.447095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.447095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.447095 (E_RNA) where: Base-Base interactions energy: -260.396 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.045 local terms energy: -129.006081 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.916 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -381.296895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.296895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.296895 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.013 local terms energy: -123.900302 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -301.399477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.399477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.399477 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -84.483 Base-Backbone interact. energy: 1.486 local terms energy: -106.920862 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -299.766975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.766975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.766975 (E_RNA) where: Base-Base interactions energy: -196.086 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.923 local terms energy: -102.757314 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.508 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: 145 Temperature: 1.150000 Total energy: -189.392145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.392145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.392145 (E_RNA) where: Base-Base interactions energy: -107.314 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.091 local terms energy: -81.986925 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -14.996 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -134.611032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.611032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.611032 (E_RNA) where: Base-Base interactions energy: -58.191 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.172 local terms energy: -76.247768 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -119.522108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.522108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.522108 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.296 local terms energy: -71.431459 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: 2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -119.066434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066434 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.465 local terms energy: -74.908679 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -101.788895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.788895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.788895 (E_RNA) where: Base-Base interactions energy: -32.111 where: short stacking energy: -22.872 Base-Backbone interact. energy: -0.366 local terms energy: -69.311546 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 2.685 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: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -391.819090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.819090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.819090 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.074 local terms energy: -121.650071 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -382.559528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.559528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559528 (E_RNA) where: Base-Base interactions energy: -257.335 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.101 local terms energy: -125.123396 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -384.261268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.261268 (E_RNA) where: Base-Base interactions energy: -256.646 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.002 local terms energy: -127.612639 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.930 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -295.617691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617691 (E_RNA) where: Base-Base interactions energy: -194.426 where: short stacking energy: -90.650 Base-Backbone interact. energy: -3.646 local terms energy: -97.544848 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -306.988737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.988737 (E_RNA) where: Base-Base interactions energy: -205.059 where: short stacking energy: -87.564 Base-Backbone interact. energy: -0.266 local terms energy: -101.663796 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -185.890498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.890498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.890498 (E_RNA) where: Base-Base interactions energy: -103.711 where: short stacking energy: -58.994 Base-Backbone interact. energy: 1.313 local terms energy: -83.492093 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -126.449234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.449234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.449234 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -34.292 Base-Backbone interact. energy: -1.003 local terms energy: -66.474324 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.071 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -125.947703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.947703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.947703 (E_RNA) where: Base-Base interactions energy: -56.828 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.166 local terms energy: -68.953160 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -10.872 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -109.343348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.343348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.343348 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -38.191 Base-Backbone interact. energy: -0.293 local terms energy: -42.162257 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: 2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -109.025220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.025220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.025220 (E_RNA) where: Base-Base interactions energy: -43.489 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.364 local terms energy: -65.171809 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -393.071985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.071985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.071985 (E_RNA) where: Base-Base interactions energy: -270.027 where: short stacking energy: -124.432 Base-Backbone interact. energy: 0.167 local terms energy: -123.211865 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.508 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -389.142772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.142772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.142772 (E_RNA) where: Base-Base interactions energy: -267.341 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.000 local terms energy: -121.801582 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -366.171645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.171645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.171645 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.106 local terms energy: -121.918302 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -308.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757368 (E_RNA) where: Base-Base interactions energy: -190.146 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.010 local terms energy: -118.601925 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -278.523895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523895 (E_RNA) where: Base-Base interactions energy: -188.587 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.640 local terms energy: -89.297067 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -11.991 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -196.799134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.799134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.799134 (E_RNA) where: Base-Base interactions energy: -118.306 where: short stacking energy: -73.427 Base-Backbone interact. energy: -0.260 local terms energy: -78.233440 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -130.832296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.832296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.832296 (E_RNA) where: Base-Base interactions energy: -62.925 where: short stacking energy: -34.815 Base-Backbone interact. energy: -0.297 local terms energy: -67.610440 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: 2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -120.335693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335693 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -34.670 Base-Backbone interact. energy: 0.066 local terms energy: -73.086357 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -112.439065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.439065 (E_RNA) where: Base-Base interactions energy: -39.517 where: short stacking energy: -39.517 Base-Backbone interact. energy: 0.408 local terms energy: -73.330257 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -114.016735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.016735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.016735 (E_RNA) where: Base-Base interactions energy: -56.616 where: short stacking energy: -50.788 Base-Backbone interact. energy: -1.097 local terms energy: -56.303831 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -394.293719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293719 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.469 local terms energy: -124.931995 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.323 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -386.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.445259 (E_RNA) where: Base-Base interactions energy: -265.555 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.028 local terms energy: -120.861696 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -379.846609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.846609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.846609 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -118.130 Base-Backbone interact. energy: -0.008 local terms energy: -124.473918 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -286.521287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.521287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.521287 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.882 local terms energy: -99.104598 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -300.126299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.126299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.126299 (E_RNA) where: Base-Base interactions energy: -193.170 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.811 local terms energy: -106.145429 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -19.659 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -211.791831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.791831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.791831 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.117 local terms energy: -93.472992 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -136.966005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.966005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.966005 (E_RNA) where: Base-Base interactions energy: -54.944 where: short stacking energy: -51.441 Base-Backbone interact. energy: -0.038 local terms energy: -81.984418 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -113.243280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.243280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.243280 (E_RNA) where: Base-Base interactions energy: -35.979 where: short stacking energy: -32.348 Base-Backbone interact. energy: -0.261 local terms energy: -77.003259 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -106.009870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.009870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.009870 (E_RNA) where: Base-Base interactions energy: -48.700 where: short stacking energy: -30.199 Base-Backbone interact. energy: -0.990 local terms energy: -56.320500 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: 0.206 tors. eta vs tors. theta energy: 4.932 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -107.604048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.604048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.604048 (E_RNA) where: Base-Base interactions energy: -40.094 where: short stacking energy: -14.280 Base-Backbone interact. energy: 0.438 local terms energy: -67.948188 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: 3.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -404.050586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.050586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.050586 (E_RNA) where: Base-Base interactions energy: -272.495 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.626 local terms energy: -130.929442 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -39.885 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -376.058264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.058264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058264 (E_RNA) where: Base-Base interactions energy: -250.075 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.011 local terms energy: -125.972535 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -366.337287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.337287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.337287 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.421 local terms energy: -124.236634 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -322.645938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.645938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.645938 (E_RNA) where: Base-Base interactions energy: -211.623 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.011 local terms energy: -111.012767 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -281.783771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.783771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.783771 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -80.362 Base-Backbone interact. energy: -1.152 local terms energy: -96.550591 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.408 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -203.991396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.991396 (E_RNA) where: Base-Base interactions energy: -112.360 where: short stacking energy: -61.055 Base-Backbone interact. energy: 3.568 local terms energy: -95.199664 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -147.991570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.991570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.991570 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.319 local terms energy: -86.481513 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -13.455 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -119.245917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.245917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.245917 (E_RNA) where: Base-Base interactions energy: -39.414 where: short stacking energy: -39.414 Base-Backbone interact. energy: 0.008 local terms energy: -79.839938 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -121.287591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.287591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.287591 (E_RNA) where: Base-Base interactions energy: -52.546 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.280 local terms energy: -68.462046 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -8.049 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -109.574578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.574578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.574578 (E_RNA) where: Base-Base interactions energy: -33.335 where: short stacking energy: -26.755 Base-Backbone interact. energy: 1.083 local terms energy: -77.322406 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -391.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.093913 (E_RNA) where: Base-Base interactions energy: -266.706 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.007 local terms energy: -124.380543 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -386.948141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.948141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948141 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -115.764 Base-Backbone interact. energy: 0.508 local terms energy: -131.766916 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.952 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -361.039018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.039018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.039018 (E_RNA) where: Base-Base interactions energy: -241.377 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.036 local terms energy: -119.626094 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -326.605749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.605749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.605749 (E_RNA) where: Base-Base interactions energy: -215.628 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.412 local terms energy: -110.565368 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -21.172 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -301.708231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.708231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.708231 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -84.885 Base-Backbone interact. energy: -0.793 local terms energy: -96.080855 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -190.188105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.188105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.188105 (E_RNA) where: Base-Base interactions energy: -109.144 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.335 local terms energy: -80.709219 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -10.144 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -130.615841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.615841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.615841 (E_RNA) where: Base-Base interactions energy: -52.338 where: short stacking energy: -42.983 Base-Backbone interact. energy: -0.169 local terms energy: -78.108530 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -7.636 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: 150 Temperature: 1.250000 Total energy: -126.333601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.333601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.333601 (E_RNA) where: Base-Base interactions energy: -55.038 where: short stacking energy: -48.025 Base-Backbone interact. energy: -0.395 local terms energy: -70.901274 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -113.564127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.564127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.564127 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -39.494 Base-Backbone interact. energy: -1.596 local terms energy: -68.450622 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -12.237 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -106.215385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.215385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.215385 (E_RNA) where: Base-Base interactions energy: -44.431 where: short stacking energy: -43.033 Base-Backbone interact. energy: -1.142 local terms energy: -60.641976 where: bonds (distance) C4'-P energy: -7.833 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -387.266288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.266288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.266288 (E_RNA) where: Base-Base interactions energy: -273.570 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.206 local terms energy: -113.489714 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -391.384062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.384062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.384062 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -121.744 Base-Backbone interact. energy: 0.221 local terms energy: -122.814950 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.122 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -375.409040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.409040 (E_RNA) where: Base-Base interactions energy: -258.993 where: short stacking energy: -119.104 Base-Backbone interact. energy: -0.017 local terms energy: -116.398703 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -347.382572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.382572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.382572 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.323 local terms energy: -113.266355 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -303.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.828812 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -87.824 Base-Backbone interact. energy: -1.108 local terms energy: -103.698318 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -23.067 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: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -180.611263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.611263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.611263 (E_RNA) where: Base-Base interactions energy: -106.393 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.258 local terms energy: -73.960614 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -10.116 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -144.374933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.374933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.374933 (E_RNA) where: Base-Base interactions energy: -61.217 where: short stacking energy: -56.007 Base-Backbone interact. energy: 0.439 local terms energy: -83.596943 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -121.188472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.188472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.188472 (E_RNA) where: Base-Base interactions energy: -35.147 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.050 local terms energy: -85.991103 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -162.511743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.511743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.511743 (E_RNA) where: Base-Base interactions energy: -87.110 where: short stacking energy: -40.439 Base-Backbone interact. energy: 0.102 local terms energy: -75.503679 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -137.445960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.445960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.445960 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -41.630 Base-Backbone interact. energy: 0.315 local terms energy: -61.418487 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -397.860764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.860764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.860764 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.061 local terms energy: -128.349888 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -387.552909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552909 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.555 local terms energy: -127.932123 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -381.402542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402542 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.041 local terms energy: -123.464347 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -347.033857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.033857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.033857 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.027 local terms energy: -120.460883 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -292.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.673488 (E_RNA) where: Base-Base interactions energy: -199.552 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.441 local terms energy: -92.680072 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -175.672446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.672446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.672446 (E_RNA) where: Base-Base interactions energy: -89.176 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.143 local terms energy: -86.353247 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -1.213 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -135.096436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.096436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.096436 (E_RNA) where: Base-Base interactions energy: -63.359 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.105 local terms energy: -71.632727 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -135.311903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.311903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.311903 (E_RNA) where: Base-Base interactions energy: -56.683 where: short stacking energy: -50.367 Base-Backbone interact. energy: 0.736 local terms energy: -79.364880 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -176.341502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.341502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.341502 (E_RNA) where: Base-Base interactions energy: -100.011 where: short stacking energy: -38.203 Base-Backbone interact. energy: -0.475 local terms energy: -75.855457 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -110.751209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.751209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.751209 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -27.786 Base-Backbone interact. energy: 0.950 local terms energy: -78.963879 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -395.804791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.804791 (E_RNA) where: Base-Base interactions energy: -266.527 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.610 local terms energy: -128.668147 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -391.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.713805 (E_RNA) where: Base-Base interactions energy: -263.475 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.933 local terms energy: -127.305822 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -374.614075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.614075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.614075 (E_RNA) where: Base-Base interactions energy: -271.002 where: short stacking energy: -122.275 Base-Backbone interact. energy: 3.419 local terms energy: -107.030966 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -345.622723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.622723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.622723 (E_RNA) where: Base-Base interactions energy: -244.206 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.009 local terms energy: -101.407516 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -6.598 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -284.427252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.427252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.427252 (E_RNA) where: Base-Base interactions energy: -183.322 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.390 local terms energy: -100.715090 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -189.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.054032 (E_RNA) where: Base-Base interactions energy: -99.740 where: short stacking energy: -42.147 Base-Backbone interact. energy: -1.507 local terms energy: -87.807418 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -18.894 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -142.917320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.917320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.917320 (E_RNA) where: Base-Base interactions energy: -61.414 where: short stacking energy: -46.274 Base-Backbone interact. energy: 0.595 local terms energy: -82.098023 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -162.555336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.555336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.555336 (E_RNA) where: Base-Base interactions energy: -90.604 where: short stacking energy: -49.166 Base-Backbone interact. energy: 1.013 local terms energy: -72.964414 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -124.846415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.846415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.846415 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -35.979 Base-Backbone interact. energy: 0.233 local terms energy: -73.642476 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -104.863375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.863375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.863375 (E_RNA) where: Base-Base interactions energy: -34.956 where: short stacking energy: -32.535 Base-Backbone interact. energy: 3.580 local terms energy: -73.487442 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -393.513916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.513916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.513916 (E_RNA) where: Base-Base interactions energy: -269.348 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.012 local terms energy: -124.154148 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -390.208135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.208135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.208135 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -111.551 Base-Backbone interact. energy: -2.139 local terms energy: -123.332209 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -383.840434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.840434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.840434 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.646 local terms energy: -127.523697 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -320.053506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.053506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.053506 (E_RNA) where: Base-Base interactions energy: -210.910 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.197 local terms energy: -108.946167 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -294.815093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.815093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.815093 (E_RNA) where: Base-Base interactions energy: -197.864 where: short stacking energy: -77.796 Base-Backbone interact. energy: -1.119 local terms energy: -95.832359 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -160.937898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.937898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.937898 (E_RNA) where: Base-Base interactions energy: -81.722 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.758 local terms energy: -78.457397 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -123.996556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.996556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.996556 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -28.418 Base-Backbone interact. energy: -0.244 local terms energy: -77.180964 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -120.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.352690 (E_RNA) where: Base-Base interactions energy: -42.223 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.498 local terms energy: -77.631614 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -110.430749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.430749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.430749 (E_RNA) where: Base-Base interactions energy: -30.586 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.007 local terms energy: -79.837435 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -115.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.840546 (E_RNA) where: Base-Base interactions energy: -44.175 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.046 local terms energy: -71.619747 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -396.890810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.890810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.890810 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -124.881 Base-Backbone interact. energy: -0.300 local terms energy: -130.293337 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -389.604351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.604351 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.015 local terms energy: -128.147305 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.283 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: 155 Temperature: 1.000000 Total energy: -375.589296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.589296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.589296 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -116.025 Base-Backbone interact. energy: -0.389 local terms energy: -119.641284 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -349.303637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303637 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.804 local terms energy: -110.519078 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -29.665 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -288.394639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.394639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.394639 (E_RNA) where: Base-Base interactions energy: -191.583 where: short stacking energy: -76.074 Base-Backbone interact. energy: 0.624 local terms energy: -97.435137 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -170.951800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.951800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.951800 (E_RNA) where: Base-Base interactions energy: -87.789 where: short stacking energy: -57.991 Base-Backbone interact. energy: -0.905 local terms energy: -82.257177 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.611 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: 155 Temperature: 1.200000 Total energy: -142.827510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.827510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.827510 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.227 local terms energy: -78.220500 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -117.012184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.012184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.012184 (E_RNA) where: Base-Base interactions energy: -41.293 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.124 local terms energy: -75.595090 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -117.500672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.500672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.500672 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.341 local terms energy: -72.883962 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -112.994884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.994884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.994884 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.179 local terms energy: -74.471475 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.310 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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -394.347630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.347630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.347630 (E_RNA) where: Base-Base interactions energy: -266.615 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.615 local terms energy: -127.118032 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -384.607464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607464 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.002 local terms energy: -124.312098 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -20.995 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -334.851521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.851521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851521 (E_RNA) where: Base-Base interactions energy: -225.911 where: short stacking energy: -96.475 Base-Backbone interact. energy: -0.737 local terms energy: -108.202938 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -368.504012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.504012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.504012 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.001 local terms energy: -124.769678 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -21.616 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -291.795667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.795667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.795667 (E_RNA) where: Base-Base interactions energy: -181.808 where: short stacking energy: -79.050 Base-Backbone interact. energy: -2.517 local terms energy: -107.471105 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -18.061 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -159.211046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.211046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.211046 (E_RNA) where: Base-Base interactions energy: -71.838 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.328 local terms energy: -87.044405 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -138.716387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.716387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.716387 (E_RNA) where: Base-Base interactions energy: -78.656 where: short stacking energy: -46.540 Base-Backbone interact. energy: -0.260 local terms energy: -59.800398 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -114.029362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.029362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.029362 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -34.043 Base-Backbone interact. energy: 0.725 local terms energy: -75.420505 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -127.202495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.202495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.202495 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -27.789 Base-Backbone interact. energy: -0.398 local terms energy: -63.898697 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -109.461842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.461842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.461842 (E_RNA) where: Base-Base interactions energy: -33.383 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.143 local terms energy: -75.935814 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.798 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -391.333780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.333780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333780 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.124 local terms energy: -125.559858 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -387.525638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.525638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.525638 (E_RNA) where: Base-Base interactions energy: -261.961 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.003 local terms energy: -125.561436 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -334.749598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.749598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.749598 (E_RNA) where: Base-Base interactions energy: -223.630 where: short stacking energy: -92.834 Base-Backbone interact. energy: -0.643 local terms energy: -110.476985 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -28.386 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -380.634474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.634474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.634474 (E_RNA) where: Base-Base interactions energy: -255.931 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.017 local terms energy: -124.686287 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -293.415636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.415636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.415636 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.208 local terms energy: -98.157115 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -147.126014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.126014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.126014 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.442 local terms energy: -80.456507 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -136.715841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.715841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.715841 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -49.105 Base-Backbone interact. energy: -0.045 local terms energy: -75.058000 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -112.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.847664 (E_RNA) where: Base-Base interactions energy: -53.786 where: short stacking energy: -36.478 Base-Backbone interact. energy: 1.033 local terms energy: -60.094914 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -113.047161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.047161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.047161 (E_RNA) where: Base-Base interactions energy: -45.703 where: short stacking energy: -44.472 Base-Backbone interact. energy: -0.134 local terms energy: -67.210857 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -105.494640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.494640 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.011 local terms energy: -57.349749 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -11.277 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -387.915999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.915999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.915999 (E_RNA) where: Base-Base interactions energy: -266.837 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.735 local terms energy: -120.344420 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -381.453469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.453469 (E_RNA) where: Base-Base interactions energy: -259.578 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.087 local terms energy: -121.789100 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -381.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895027 (E_RNA) where: Base-Base interactions energy: -254.595 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.009 local terms energy: -127.291182 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -37.493 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -335.240760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.240760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.240760 (E_RNA) where: Base-Base interactions energy: -220.584 where: short stacking energy: -92.655 Base-Backbone interact. energy: 0.768 local terms energy: -115.424950 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -297.990663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.990663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.990663 (E_RNA) where: Base-Base interactions energy: -203.129 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.289 local terms energy: -94.572099 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -20.029 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: 158 Temperature: 1.150000 Total energy: -138.415277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.415277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.415277 (E_RNA) where: Base-Base interactions energy: -58.858 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.240 local terms energy: -79.317770 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -125.193030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.193030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.193030 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -41.605 Base-Backbone interact. energy: -0.361 local terms energy: -79.851122 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -115.056323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.056323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.056323 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.239 local terms energy: -73.940819 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -11.737 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -121.405138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.405138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.405138 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -33.366 Base-Backbone interact. energy: -0.191 local terms energy: -76.200700 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -16.957 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -102.755690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.755690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.755690 (E_RNA) where: Base-Base interactions energy: -31.621 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.315 local terms energy: -70.819445 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -383.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954393 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.100 local terms energy: -123.613041 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -381.304906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.304906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.304906 (E_RNA) where: Base-Base interactions energy: -254.988 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.002 local terms energy: -126.314030 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -386.414959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414959 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -116.220 Base-Backbone interact. energy: -1.096 local terms energy: -122.228760 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.156 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -303.588360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.588360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.588360 (E_RNA) where: Base-Base interactions energy: -203.716 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.325 local terms energy: -99.547698 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -324.689105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.689105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689105 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.379 local terms energy: -107.450399 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -138.861190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.861190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.861190 (E_RNA) where: Base-Base interactions energy: -64.104 where: short stacking energy: -51.896 Base-Backbone interact. energy: 2.083 local terms energy: -76.840597 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -140.649274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.649274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.649274 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -56.481 Base-Backbone interact. energy: 1.555 local terms energy: -81.319611 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -121.498782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.498782 (E_RNA) where: Base-Base interactions energy: -47.292 where: short stacking energy: -40.739 Base-Backbone interact. energy: -1.137 local terms energy: -73.069507 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -4.417 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -111.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623190 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -35.130 Base-Backbone interact. energy: -1.065 local terms energy: -72.400767 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -104.694422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.694422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.694422 (E_RNA) where: Base-Base interactions energy: -37.796 where: short stacking energy: -37.796 Base-Backbone interact. energy: 0.693 local terms energy: -67.591587 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -2.108 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -394.204534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.204534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204534 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.630 local terms energy: -127.892696 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.907 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -377.308496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.308496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.308496 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.023 local terms energy: -115.682021 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.082 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: 160 Temperature: 1.000000 Total energy: -383.910088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.910088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.910088 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.056 local terms energy: -131.250698 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -39.048 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -308.219566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.219566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.219566 (E_RNA) where: Base-Base interactions energy: -210.222 where: short stacking energy: -86.882 Base-Backbone interact. energy: 0.671 local terms energy: -98.668197 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -310.429971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.429971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.429971 (E_RNA) where: Base-Base interactions energy: -202.475 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.004 local terms energy: -107.951148 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -170.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.364519 (E_RNA) where: Base-Base interactions energy: -82.980 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.443 local terms energy: -86.941867 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.945 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -133.564234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.564234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.564234 (E_RNA) where: Base-Base interactions energy: -58.284 where: short stacking energy: -47.693 Base-Backbone interact. energy: -0.225 local terms energy: -75.055425 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -1.202 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -120.953695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.953695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.953695 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -44.787 Base-Backbone interact. energy: 0.726 local terms energy: -75.623006 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -104.096353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096353 (E_RNA) where: Base-Base interactions energy: -33.260 where: short stacking energy: -31.349 Base-Backbone interact. energy: 3.996 local terms energy: -74.832262 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -119.189543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.189543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.189543 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -33.501 Base-Backbone interact. energy: 0.047 local terms energy: -73.608091 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -391.578121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.578121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.578121 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.056 local terms energy: -126.722821 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -382.592674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.592674 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.159 local terms energy: -123.150266 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -15.653 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -380.128334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.128334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.128334 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.103 local terms energy: -120.818125 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.208 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -304.418179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.418179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.418179 (E_RNA) where: Base-Base interactions energy: -199.688 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.646 local terms energy: -104.084213 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -24.029 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: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -304.008268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.008268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.008268 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.192 local terms energy: -102.393636 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -176.439796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.439796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.439796 (E_RNA) where: Base-Base interactions energy: -91.338 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.233 local terms energy: -84.868855 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -127.943567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.943567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.943567 (E_RNA) where: Base-Base interactions energy: -50.740 where: short stacking energy: -49.747 Base-Backbone interact. energy: -0.963 local terms energy: -76.240207 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -117.709702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.709702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.709702 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -32.450 Base-Backbone interact. energy: -0.554 local terms energy: -79.053114 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -114.743194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.743194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.743194 (E_RNA) where: Base-Base interactions energy: -43.065 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.202 local terms energy: -71.475747 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -114.307019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.307019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.307019 (E_RNA) where: Base-Base interactions energy: -40.951 where: short stacking energy: -37.964 Base-Backbone interact. energy: -0.686 local terms energy: -72.670212 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -389.074099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.074099 (E_RNA) where: Base-Base interactions energy: -267.346 where: short stacking energy: -118.485 Base-Backbone interact. energy: -1.116 local terms energy: -120.612769 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.710 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -381.399882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.399882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.399882 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -122.185 Base-Backbone interact. energy: -0.283 local terms energy: -119.234185 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -36.778 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -383.681289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.681289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.681289 (E_RNA) where: Base-Base interactions energy: -258.752 where: short stacking energy: -116.232 Base-Backbone interact. energy: 0.384 local terms energy: -125.313094 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -304.709828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.709828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.709828 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -72.360 Base-Backbone interact. energy: 4.172 local terms energy: -100.152832 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -327.657246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.657246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.657246 (E_RNA) where: Base-Base interactions energy: -216.912 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.132 local terms energy: -110.613346 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -26.842 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -126.385486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.385486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.385486 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -42.585 Base-Backbone interact. energy: -0.303 local terms energy: -80.513384 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -137.381941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.381941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.381941 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.438 local terms energy: -76.526654 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -119.359290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.359290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.359290 (E_RNA) where: Base-Base interactions energy: -36.227 where: short stacking energy: -24.072 Base-Backbone interact. energy: -0.630 local terms energy: -82.502507 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.805 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -128.090386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.090386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.090386 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.320 local terms energy: -78.987079 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -15.648 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: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -115.497359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.497359 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -25.836 Base-Backbone interact. energy: 0.177 local terms energy: -67.152626 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -398.468578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.468578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.468578 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.027 local terms energy: -131.699618 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -381.978357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.978357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.978357 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.273 local terms energy: -130.747533 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -384.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.456642 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.876 local terms energy: -116.528836 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.534 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -309.699408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.699408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.699408 (E_RNA) where: Base-Base interactions energy: -207.565 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.292 local terms energy: -101.842395 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -26.886 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -281.435437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.435437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.435437 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.929 local terms energy: -95.332374 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -13.815 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -132.656908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.656908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.656908 (E_RNA) where: Base-Base interactions energy: -58.145 where: short stacking energy: -52.649 Base-Backbone interact. energy: -0.141 local terms energy: -74.371194 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -2.514 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -140.061618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.061618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.061618 (E_RNA) where: Base-Base interactions energy: -50.005 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.107 local terms energy: -89.949972 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -128.087933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.087933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.087933 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -35.966 Base-Backbone interact. energy: 0.950 local terms energy: -64.553439 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -115.650581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.650581 (E_RNA) where: Base-Base interactions energy: -57.655 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.422 local terms energy: -57.573051 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -112.143954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.143954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.143954 (E_RNA) where: Base-Base interactions energy: -42.012 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.325 local terms energy: -69.806943 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -7.144 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -394.311205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.311205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.311205 (E_RNA) where: Base-Base interactions energy: -263.055 where: short stacking energy: -121.342 Base-Backbone interact. energy: -0.732 local terms energy: -130.524215 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -17.031 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: 164 Temperature: 0.950000 Total energy: -376.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554401 (E_RNA) where: Base-Base interactions energy: -255.131 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.687 local terms energy: -120.736269 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -369.918139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.918139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.918139 (E_RNA) where: Base-Base interactions energy: -244.546 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.019 local terms energy: -125.353964 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -302.297559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.297559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.297559 (E_RNA) where: Base-Base interactions energy: -208.683 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.813 local terms energy: -92.801330 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -26.813 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -291.655564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655564 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.337 local terms energy: -91.237035 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -128.246803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.246803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.246803 (E_RNA) where: Base-Base interactions energy: -49.911 where: short stacking energy: -49.911 Base-Backbone interact. energy: -0.175 local terms energy: -78.161166 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -5.524 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -144.574455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.574455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.574455 (E_RNA) where: Base-Base interactions energy: -88.326 where: short stacking energy: -30.758 Base-Backbone interact. energy: -0.400 local terms energy: -55.848227 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -132.049241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.049241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.049241 (E_RNA) where: Base-Base interactions energy: -58.671 where: short stacking energy: -33.799 Base-Backbone interact. energy: -0.599 local terms energy: -72.778540 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -104.507171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.507171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.507171 (E_RNA) where: Base-Base interactions energy: -30.438 where: short stacking energy: -23.916 Base-Backbone interact. energy: -0.265 local terms energy: -73.803783 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -106.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.239611 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.842 local terms energy: -67.552090 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: 0.586 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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -400.663966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.663966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.663966 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.624 local terms energy: -131.510919 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -386.089675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089675 (E_RNA) where: Base-Base interactions energy: -264.862 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.575 local terms energy: -120.652507 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -386.947413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947413 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.687 local terms energy: -129.449368 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -38.758 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -344.220666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.220666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.220666 (E_RNA) where: Base-Base interactions energy: -215.435 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.745 local terms energy: -128.040754 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -298.224002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.224002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.224002 (E_RNA) where: Base-Base interactions energy: -199.947 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.323 local terms energy: -97.953186 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -16.399 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -142.362094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.362094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.362094 (E_RNA) where: Base-Base interactions energy: -63.795 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.210 local terms energy: -78.356823 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -7.349 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -149.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.428395 (E_RNA) where: Base-Base interactions energy: -61.250 where: short stacking energy: -45.779 Base-Backbone interact. energy: 0.659 local terms energy: -88.837599 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -138.191628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.191628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.191628 (E_RNA) where: Base-Base interactions energy: -69.286 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.085 local terms energy: -68.821282 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -114.204820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.204820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.204820 (E_RNA) where: Base-Base interactions energy: -37.677 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.525 local terms energy: -76.003485 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -114.126438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.126438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.126438 (E_RNA) where: Base-Base interactions energy: -41.753 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.263 local terms energy: -72.110733 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -15.767 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: 166 Temperature: 0.900000 Total energy: -391.675449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.675449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.675449 (E_RNA) where: Base-Base interactions energy: -263.773 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.236 local terms energy: -127.666657 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.181 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -382.518229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518229 (E_RNA) where: Base-Base interactions energy: -259.091 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.107 local terms energy: -123.320787 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -372.952287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.952287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.952287 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -112.909 Base-Backbone interact. energy: 0.025 local terms energy: -121.334299 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -327.921117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.921117 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.733 local terms energy: -112.240629 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -19.659 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: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -290.360286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.360286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.360286 (E_RNA) where: Base-Base interactions energy: -195.303 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.387 local terms energy: -94.669826 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -150.657418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.657418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.657418 (E_RNA) where: Base-Base interactions energy: -67.464 where: short stacking energy: -53.127 Base-Backbone interact. energy: -0.112 local terms energy: -83.081649 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -9.207 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -134.087410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.087410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.087410 (E_RNA) where: Base-Base interactions energy: -55.101 where: short stacking energy: -55.101 Base-Backbone interact. energy: 0.755 local terms energy: -79.740989 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -138.943679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.943679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.943679 (E_RNA) where: Base-Base interactions energy: -67.296 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.507 local terms energy: -71.139981 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -105.012837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.012837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.012837 (E_RNA) where: Base-Base interactions energy: -36.265 where: short stacking energy: -31.614 Base-Backbone interact. energy: 1.804 local terms energy: -70.552345 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -105.809989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.809989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.809989 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -20.550 Base-Backbone interact. energy: -0.492 local terms energy: -65.420457 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: 2.628 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -390.629235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.629235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.629235 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -119.303 Base-Backbone interact. energy: -0.657 local terms energy: -130.337558 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -391.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809617 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.045 local terms energy: -129.038781 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -376.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913469 (E_RNA) where: Base-Base interactions energy: -261.119 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.798 local terms energy: -114.996510 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -332.221812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.221812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.221812 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -96.797 Base-Backbone interact. energy: -0.426 local terms energy: -105.618750 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -280.548789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.548789 (E_RNA) where: Base-Base interactions energy: -185.599 where: short stacking energy: -78.441 Base-Backbone interact. energy: -0.059 local terms energy: -94.890768 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -133.342723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.342723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.342723 (E_RNA) where: Base-Base interactions energy: -58.868 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.061 local terms energy: -74.414127 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -139.837270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.837270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.837270 (E_RNA) where: Base-Base interactions energy: -66.776 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.235 local terms energy: -72.825843 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -6.064 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: 167 Temperature: 1.250000 Total energy: -119.462824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.462824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.462824 (E_RNA) where: Base-Base interactions energy: -48.867 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.287 local terms energy: -70.308587 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -5.438 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -120.338610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.338610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.338610 (E_RNA) where: Base-Base interactions energy: -30.377 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.269 local terms energy: -89.692749 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -103.927240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.927240 (E_RNA) where: Base-Base interactions energy: -40.273 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.909 local terms energy: -62.745688 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: 2.104 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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -385.564579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.564579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564579 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.150 local terms energy: -127.632283 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.284 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -386.447204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.447204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.447204 (E_RNA) where: Base-Base interactions energy: -266.597 where: short stacking energy: -119.587 Base-Backbone interact. energy: 1.355 local terms energy: -121.204897 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -383.631462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.631462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631462 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.551 local terms energy: -127.842460 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -326.653405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.653405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.653405 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -96.966 Base-Backbone interact. energy: 0.074 local terms energy: -103.734555 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -25.893 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -282.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.172695 (E_RNA) where: Base-Base interactions energy: -179.766 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.427 local terms energy: -101.979716 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -134.926536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.926536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.926536 (E_RNA) where: Base-Base interactions energy: -57.870 where: short stacking energy: -50.191 Base-Backbone interact. energy: -1.063 local terms energy: -75.992751 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -6.475 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -154.227337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.227337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.227337 (E_RNA) where: Base-Base interactions energy: -73.459 where: short stacking energy: -51.670 Base-Backbone interact. energy: -0.363 local terms energy: -80.405417 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -131.788855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.788855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.788855 (E_RNA) where: Base-Base interactions energy: -60.269 where: short stacking energy: -48.437 Base-Backbone interact. energy: 0.312 local terms energy: -71.831021 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -111.066846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066846 (E_RNA) where: Base-Base interactions energy: -49.777 where: short stacking energy: -23.112 Base-Backbone interact. energy: -0.084 local terms energy: -61.205133 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: 3.576 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -126.325138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.325138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.325138 (E_RNA) where: Base-Base interactions energy: -54.197 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.424 local terms energy: -71.704539 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -393.354645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.354645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.354645 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -117.826 Base-Backbone interact. energy: -0.876 local terms energy: -129.447512 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -373.467679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.467679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.467679 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.005 local terms energy: -120.464189 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -382.589719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.589719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.589719 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.450 local terms energy: -128.556581 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -319.987290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.987290 (E_RNA) where: Base-Base interactions energy: -212.065 where: short stacking energy: -102.036 Base-Backbone interact. energy: -0.079 local terms energy: -107.843535 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -25.856 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -285.644826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.644826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.644826 (E_RNA) where: Base-Base interactions energy: -188.943 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.437 local terms energy: -96.265384 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -18.038 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -172.585773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.585773 (E_RNA) where: Base-Base interactions energy: -83.481 where: short stacking energy: -49.747 Base-Backbone interact. energy: -0.093 local terms energy: -89.011740 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -134.054988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.054988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.054988 (E_RNA) where: Base-Base interactions energy: -53.147 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.365 local terms energy: -80.543125 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -120.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.902620 (E_RNA) where: Base-Base interactions energy: -48.213 where: short stacking energy: -35.294 Base-Backbone interact. energy: -0.605 local terms energy: -72.084509 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -103.089524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.089524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.089524 (E_RNA) where: Base-Base interactions energy: -29.478 where: short stacking energy: -21.873 Base-Backbone interact. energy: -0.337 local terms energy: -73.275162 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 2.328 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -111.264648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.264648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.264648 (E_RNA) where: Base-Base interactions energy: -37.915 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.114 local terms energy: -73.236473 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -387.946048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.946048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.946048 (E_RNA) where: Base-Base interactions energy: -262.075 where: short stacking energy: -125.329 Base-Backbone interact. energy: 0.581 local terms energy: -126.451651 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -382.050993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.050993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.050993 (E_RNA) where: Base-Base interactions energy: -252.968 where: short stacking energy: -120.901 Base-Backbone interact. energy: 0.337 local terms energy: -129.419618 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.549 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -391.145623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.145623 (E_RNA) where: Base-Base interactions energy: -264.701 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.730 local terms energy: -125.714456 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.493 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -325.240902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.240902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.240902 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -95.317 Base-Backbone interact. energy: -0.109 local terms energy: -101.314362 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -11.752 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -291.643643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.643643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.643643 (E_RNA) where: Base-Base interactions energy: -193.189 where: short stacking energy: -82.832 Base-Backbone interact. energy: 2.612 local terms energy: -101.066339 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -184.525764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.525764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.525764 (E_RNA) where: Base-Base interactions energy: -119.914 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.109 local terms energy: -64.503592 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -1.299 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -132.311688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.311688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.311688 (E_RNA) where: Base-Base interactions energy: -55.836 where: short stacking energy: -38.408 Base-Backbone interact. energy: 1.221 local terms energy: -77.697246 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -15.459 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -113.489777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.489777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.489777 (E_RNA) where: Base-Base interactions energy: -47.214 where: short stacking energy: -42.960 Base-Backbone interact. energy: 0.311 local terms energy: -66.586559 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -104.158648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.158648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.158648 (E_RNA) where: Base-Base interactions energy: -32.022 where: short stacking energy: -29.579 Base-Backbone interact. energy: -0.106 local terms energy: -72.031200 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: 1.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -106.178217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.178217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.178217 (E_RNA) where: Base-Base interactions energy: -40.860 where: short stacking energy: -32.043 Base-Backbone interact. energy: -1.221 local terms energy: -64.097637 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -403.326558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.326558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.326558 (E_RNA) where: Base-Base interactions energy: -275.512 where: short stacking energy: -122.263 Base-Backbone interact. energy: -0.008 local terms energy: -127.806586 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -388.538827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.538827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.538827 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.009 local terms energy: -124.241431 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -371.233462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.233462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.233462 (E_RNA) where: Base-Base interactions energy: -249.786 where: short stacking energy: -103.708 Base-Backbone interact. energy: -0.509 local terms energy: -120.939067 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -324.760708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.760708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.760708 (E_RNA) where: Base-Base interactions energy: -224.053 where: short stacking energy: -88.626 Base-Backbone interact. energy: -1.050 local terms energy: -99.658413 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -23.604 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: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -280.233137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.233137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.233137 (E_RNA) where: Base-Base interactions energy: -184.504 where: short stacking energy: -78.758 Base-Backbone interact. energy: 1.593 local terms energy: -97.322058 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -200.505968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.505968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.505968 (E_RNA) where: Base-Base interactions energy: -107.117 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.031 local terms energy: -93.357628 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -18.012 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: 171 Temperature: 1.200000 Total energy: -133.999118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.999118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.999118 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.469 local terms energy: -61.895267 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -107.135294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.135294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.135294 (E_RNA) where: Base-Base interactions energy: -28.384 where: short stacking energy: -28.277 Base-Backbone interact. energy: -0.581 local terms energy: -78.169630 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -19.106 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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -108.462052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.462052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.462052 (E_RNA) where: Base-Base interactions energy: -31.207 where: short stacking energy: -27.353 Base-Backbone interact. energy: -0.235 local terms energy: -77.020487 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: 0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -103.945168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.945168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.945168 (E_RNA) where: Base-Base interactions energy: -46.703 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.231 local terms energy: -57.010975 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -8.191 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -392.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.466055 (E_RNA) where: Base-Base interactions energy: -269.442 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.000 local terms energy: -123.024212 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -382.135644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.135644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.135644 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.098 local terms energy: -121.780593 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -373.438444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.438444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.438444 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.978 local terms energy: -122.752024 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.900 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -331.236049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.236049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.236049 (E_RNA) where: Base-Base interactions energy: -227.908 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.256 local terms energy: -103.072116 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -293.336472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.336472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.336472 (E_RNA) where: Base-Base interactions energy: -190.572 where: short stacking energy: -82.559 Base-Backbone interact. energy: -0.531 local terms energy: -102.233804 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -172.081797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.081797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.081797 (E_RNA) where: Base-Base interactions energy: -103.050 where: short stacking energy: -42.618 Base-Backbone interact. energy: 0.321 local terms energy: -69.353041 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -5.750 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -120.092141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.092141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.092141 (E_RNA) where: Base-Base interactions energy: -37.245 where: short stacking energy: -36.089 Base-Backbone interact. energy: 1.127 local terms energy: -83.974801 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -114.171948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.171948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.171948 (E_RNA) where: Base-Base interactions energy: -62.228 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.145 local terms energy: -51.799092 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -111.605658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.605658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.605658 (E_RNA) where: Base-Base interactions energy: -35.911 where: short stacking energy: -31.075 Base-Backbone interact. energy: -0.344 local terms energy: -75.350712 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -116.063818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.063818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.063818 (E_RNA) where: Base-Base interactions energy: -49.102 where: short stacking energy: -39.272 Base-Backbone interact. energy: -0.356 local terms energy: -66.606011 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -396.825054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.825054 (E_RNA) where: Base-Base interactions energy: -272.777 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.155 local terms energy: -123.893141 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -380.348081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348081 (E_RNA) where: Base-Base interactions energy: -256.678 where: short stacking energy: -115.246 Base-Backbone interact. energy: -1.080 local terms energy: -122.590097 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -377.882367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.882367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882367 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -116.895 Base-Backbone interact. energy: -0.413 local terms energy: -115.206894 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.642 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -304.597754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.597754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.597754 (E_RNA) where: Base-Base interactions energy: -201.306 where: short stacking energy: -88.194 Base-Backbone interact. energy: -1.191 local terms energy: -102.100443 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -329.084939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.084939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.084939 (E_RNA) where: Base-Base interactions energy: -220.912 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.348 local terms energy: -107.824508 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -27.180 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -193.674960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.674960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.674960 (E_RNA) where: Base-Base interactions energy: -112.636 where: short stacking energy: -63.281 Base-Backbone interact. energy: 0.930 local terms energy: -81.969489 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -11.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -128.883759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.883759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.883759 (E_RNA) where: Base-Base interactions energy: -51.165 where: short stacking energy: -49.002 Base-Backbone interact. energy: -0.423 local terms energy: -77.294948 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -130.998680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.998680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.998680 (E_RNA) where: Base-Base interactions energy: -42.446 where: short stacking energy: -42.446 Base-Backbone interact. energy: -0.299 local terms energy: -88.252847 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -124.097932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.097932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.097932 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -40.062 Base-Backbone interact. energy: -0.965 local terms energy: -69.831948 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -9.408 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: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -115.285082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.285082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.285082 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.079 local terms energy: -71.136921 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -1.000 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.328666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.328666 (E_RNA) where: Base-Base interactions energy: -268.999 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.015 local terms energy: -124.314727 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -385.458505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.458505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.458505 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.683 local terms energy: -113.652957 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -18.001 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -378.409531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.409531 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -113.455 Base-Backbone interact. energy: 1.765 local terms energy: -127.227443 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -17.109 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -300.348874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.348874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.348874 (E_RNA) where: Base-Base interactions energy: -194.463 where: short stacking energy: -84.115 Base-Backbone interact. energy: -1.134 local terms energy: -104.751493 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -16.298 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: 174 Temperature: 1.100000 Total energy: -325.223719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.223719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.223719 (E_RNA) where: Base-Base interactions energy: -210.039 where: short stacking energy: -97.539 Base-Backbone interact. energy: -0.103 local terms energy: -115.082057 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -204.408013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.408013 (E_RNA) where: Base-Base interactions energy: -119.302 where: short stacking energy: -46.703 Base-Backbone interact. energy: -0.187 local terms energy: -84.919392 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -126.946886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.946886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.946886 (E_RNA) where: Base-Base interactions energy: -51.094 where: short stacking energy: -46.454 Base-Backbone interact. energy: 2.030 local terms energy: -77.883177 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -120.213852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.213852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.213852 (E_RNA) where: Base-Base interactions energy: -54.584 where: short stacking energy: -22.383 Base-Backbone interact. energy: 1.687 local terms energy: -67.316738 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -114.167617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.167617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.167617 (E_RNA) where: Base-Base interactions energy: -46.380 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.290 local terms energy: -67.497533 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.934715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.934715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.934715 (E_RNA) where: Base-Base interactions energy: -28.235 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.371 local terms energy: -72.328810 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -394.231402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.231402 (E_RNA) where: Base-Base interactions energy: -262.845 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.021 local terms energy: -131.365523 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -391.026800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.026800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.026800 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.160 local terms energy: -127.107362 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -376.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.780614 (E_RNA) where: Base-Base interactions energy: -251.239 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.047 local terms energy: -125.494631 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -314.902074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.902074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.902074 (E_RNA) where: Base-Base interactions energy: -209.955 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.858 local terms energy: -104.088968 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -303.954269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.954269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.954269 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -95.159 Base-Backbone interact. energy: -0.121 local terms energy: -107.667373 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -22.110 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -150.386875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.386875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.386875 (E_RNA) where: Base-Base interactions energy: -75.884 where: short stacking energy: -45.328 Base-Backbone interact. energy: -0.584 local terms energy: -73.919434 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -187.626832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.626832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.626832 (E_RNA) where: Base-Base interactions energy: -107.071 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.190 local terms energy: -80.366198 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -11.296 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -129.102469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.102469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.102469 (E_RNA) where: Base-Base interactions energy: -58.950 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.428 local terms energy: -69.724125 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -4.754 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -129.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.911466 (E_RNA) where: Base-Base interactions energy: -66.024 where: short stacking energy: -35.109 Base-Backbone interact. energy: 3.396 local terms energy: -67.282527 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -11.658 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -114.552883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.552883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.552883 (E_RNA) where: Base-Base interactions energy: -43.874 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.243 local terms energy: -70.435556 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -390.263824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.263824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.263824 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -119.109 Base-Backbone interact. energy: -0.014 local terms energy: -128.987174 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -390.149515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149515 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.913 local terms energy: -122.410770 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.796 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: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -376.868765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.868765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868765 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -119.109 Base-Backbone interact. energy: 0.961 local terms energy: -122.692249 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -16.948 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -323.926103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.926103 (E_RNA) where: Base-Base interactions energy: -211.023 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.014 local terms energy: -112.889264 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -309.551317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.551317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.551317 (E_RNA) where: Base-Base interactions energy: -207.715 where: short stacking energy: -92.051 Base-Backbone interact. energy: 1.080 local terms energy: -102.916131 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -20.796 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -142.094891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.094891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.094891 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -44.388 Base-Backbone interact. energy: -0.170 local terms energy: -75.963248 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -123.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.553345 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.346 local terms energy: -81.740461 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -3.554 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -132.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.050922 (E_RNA) where: Base-Base interactions energy: -61.751 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.045 local terms energy: -70.254214 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -115.490809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.490809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.490809 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -32.696 Base-Backbone interact. energy: 0.163 local terms energy: -77.398413 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -108.437244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.437244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437244 (E_RNA) where: Base-Base interactions energy: -40.121 where: short stacking energy: -30.001 Base-Backbone interact. energy: -0.978 local terms energy: -67.338142 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -13.857 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: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -386.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856132 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.101 local terms energy: -124.184370 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -384.484936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.484936 (E_RNA) where: Base-Base interactions energy: -257.284 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.005 local terms energy: -127.195778 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -381.581593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.581593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.581593 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -112.795 Base-Backbone interact. energy: 0.439 local terms energy: -126.107252 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.379 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -297.337474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.337474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337474 (E_RNA) where: Base-Base interactions energy: -197.592 where: short stacking energy: -80.144 Base-Backbone interact. energy: -0.945 local terms energy: -98.800065 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -12.250 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -321.063941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.063941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.063941 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.040 local terms energy: -98.038314 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -28.743 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -161.892500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.892500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.892500 (E_RNA) where: Base-Base interactions energy: -80.934 where: short stacking energy: -59.451 Base-Backbone interact. energy: -1.488 local terms energy: -79.470373 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -119.206703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.206703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.206703 (E_RNA) where: Base-Base interactions energy: -43.838 where: short stacking energy: -41.665 Base-Backbone interact. energy: 3.183 local terms energy: -78.552445 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -16.816 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -130.147716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.147716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.147716 (E_RNA) where: Base-Base interactions energy: -51.873 where: short stacking energy: -28.655 Base-Backbone interact. energy: -0.563 local terms energy: -77.712245 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -10.455 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -166.992550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.992550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.992550 (E_RNA) where: Base-Base interactions energy: -85.661 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.645 local terms energy: -80.686127 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -117.200670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.200670 (E_RNA) where: Base-Base interactions energy: -37.690 where: short stacking energy: -24.350 Base-Backbone interact. energy: -0.309 local terms energy: -79.202316 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -392.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.326456 (E_RNA) where: Base-Base interactions energy: -273.645 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.010 local terms energy: -118.671389 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -388.816190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.816190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.816190 (E_RNA) where: Base-Base interactions energy: -262.646 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.327 local terms energy: -125.842928 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.233 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -379.585000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.585000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.585000 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -113.982 Base-Backbone interact. energy: -0.389 local terms energy: -126.386545 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -316.241418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.241418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.241418 (E_RNA) where: Base-Base interactions energy: -215.173 where: short stacking energy: -89.502 Base-Backbone interact. energy: -2.284 local terms energy: -98.784626 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -315.190595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.190595 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -93.220 Base-Backbone interact. energy: -0.095 local terms energy: -109.346492 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -177.673874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.673874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.673874 (E_RNA) where: Base-Base interactions energy: -92.811 where: short stacking energy: -68.788 Base-Backbone interact. energy: 1.075 local terms energy: -85.938106 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -127.866724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.866724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.866724 (E_RNA) where: Base-Base interactions energy: -63.331 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.489 local terms energy: -64.047130 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -121.456501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.456501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.456501 (E_RNA) where: Base-Base interactions energy: -44.732 where: short stacking energy: -38.015 Base-Backbone interact. energy: 0.482 local terms energy: -77.206723 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -5.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -122.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.941819 (E_RNA) where: Base-Base interactions energy: -54.530 where: short stacking energy: -46.905 Base-Backbone interact. energy: 0.493 local terms energy: -68.904770 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -144.243614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.243614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.243614 (E_RNA) where: Base-Base interactions energy: -74.892 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.370 local terms energy: -68.981739 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -2.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -393.269850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.269850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.269850 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -123.281 Base-Backbone interact. energy: -1.201 local terms energy: -120.946177 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -380.949128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.949128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.949128 (E_RNA) where: Base-Base interactions energy: -255.526 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.754 local terms energy: -124.669090 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -370.536017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.536017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.536017 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -112.778 Base-Backbone interact. energy: -1.796 local terms energy: -119.297129 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.666 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -297.929816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.929816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.929816 (E_RNA) where: Base-Base interactions energy: -198.742 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.398 local terms energy: -98.789855 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -302.224266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.224266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.224266 (E_RNA) where: Base-Base interactions energy: -205.926 where: short stacking energy: -82.755 Base-Backbone interact. energy: -1.668 local terms energy: -94.629502 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -24.907 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -202.422988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.422988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.422988 (E_RNA) where: Base-Base interactions energy: -123.386 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.348 local terms energy: -78.689476 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -124.573660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.573660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.573660 (E_RNA) where: Base-Base interactions energy: -43.682 where: short stacking energy: -43.079 Base-Backbone interact. energy: -0.200 local terms energy: -80.691189 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -133.480840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.480840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.480840 (E_RNA) where: Base-Base interactions energy: -58.179 where: short stacking energy: -38.235 Base-Backbone interact. energy: 0.958 local terms energy: -76.259554 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -120.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.922589 (E_RNA) where: Base-Base interactions energy: -47.406 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.259 local terms energy: -73.257516 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -108.745213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.745213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.745213 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.758 local terms energy: -69.719065 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -396.354603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.354603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.354603 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.273 local terms energy: -125.368926 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -388.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.150714 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.000 local terms energy: -126.352715 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -370.884221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.884221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.884221 (E_RNA) where: Base-Base interactions energy: -246.003 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.619 local terms energy: -124.262071 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -310.249325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.249325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.249325 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -81.924 Base-Backbone interact. energy: 0.714 local terms energy: -108.381599 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -328.287590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.287590 (E_RNA) where: Base-Base interactions energy: -221.678 where: short stacking energy: -89.541 Base-Backbone interact. energy: -0.175 local terms energy: -106.435458 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -203.030650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.030650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030650 (E_RNA) where: Base-Base interactions energy: -111.661 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.222 local terms energy: -91.147360 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -16.699 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -125.681619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.681619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.681619 (E_RNA) where: Base-Base interactions energy: -53.943 where: short stacking energy: -41.863 Base-Backbone interact. energy: -0.240 local terms energy: -71.498369 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -0.272 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -119.046692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.046692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.046692 (E_RNA) where: Base-Base interactions energy: -46.192 where: short stacking energy: -40.344 Base-Backbone interact. energy: -1.469 local terms energy: -71.385373 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -9.381 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -118.460360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.460360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.460360 (E_RNA) where: Base-Base interactions energy: -47.981 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.042 local terms energy: -70.436972 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -99.370268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.370268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.370268 (E_RNA) where: Base-Base interactions energy: -35.355 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.471 local terms energy: -63.543976 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -391.889901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889901 (E_RNA) where: Base-Base interactions energy: -274.408 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.001 local terms energy: -117.480495 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -385.209720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.209720 (E_RNA) where: Base-Base interactions energy: -257.987 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.059 local terms energy: -127.163175 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -387.392951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.392951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.392951 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -119.090 Base-Backbone interact. energy: 2.546 local terms energy: -132.883258 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -323.670664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670664 (E_RNA) where: Base-Base interactions energy: -218.464 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.607 local terms energy: -104.599650 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -309.148909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.148909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.148909 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -76.925 Base-Backbone interact. energy: -1.006 local terms energy: -92.032739 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -185.793183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.793183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.793183 (E_RNA) where: Base-Base interactions energy: -112.509 where: short stacking energy: -62.260 Base-Backbone interact. energy: -0.385 local terms energy: -72.899482 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -11.991 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -138.209930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.209930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.209930 (E_RNA) where: Base-Base interactions energy: -58.548 where: short stacking energy: -34.496 Base-Backbone interact. energy: -0.241 local terms energy: -79.420699 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -4.659 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -117.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.860630 (E_RNA) where: Base-Base interactions energy: -52.330 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.685 local terms energy: -64.846040 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.644 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -108.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.198158 (E_RNA) where: Base-Base interactions energy: -41.413 where: short stacking energy: -38.460 Base-Backbone interact. energy: -0.227 local terms energy: -66.557517 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -0.128 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -100.582802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.582802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.582802 (E_RNA) where: Base-Base interactions energy: -43.841 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.415 local terms energy: -56.327346 where: bonds (distance) C4'-P energy: -7.794 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: 5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -404.592021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.592021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.592021 (E_RNA) where: Base-Base interactions energy: -268.789 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.258 local terms energy: -135.544832 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.829 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: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -372.196887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.196887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.196887 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.014 local terms energy: -121.724849 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -377.335384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.335384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.335384 (E_RNA) where: Base-Base interactions energy: -258.134 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.193 local terms energy: -119.008229 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -19.595 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -314.844383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.844383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.844383 (E_RNA) where: Base-Base interactions energy: -212.603 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.793 local terms energy: -101.447763 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -21.102 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: 182 Temperature: 1.100000 Total energy: -284.858399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858399 (E_RNA) where: Base-Base interactions energy: -184.545 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.216 local terms energy: -100.097446 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -20.314 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -197.244332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.244332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.244332 (E_RNA) where: Base-Base interactions energy: -108.970 where: short stacking energy: -53.447 Base-Backbone interact. energy: -0.463 local terms energy: -87.811551 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -14.396 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -124.777279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.777279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.777279 (E_RNA) where: Base-Base interactions energy: -46.888 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.410 local terms energy: -77.479408 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -4.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -129.407121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.407121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.407121 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.144 local terms energy: -75.942359 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -107.452906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.452906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.452906 (E_RNA) where: Base-Base interactions energy: -31.676 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.346 local terms energy: -75.431134 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -7.127 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -117.322062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.322062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.322062 (E_RNA) where: Base-Base interactions energy: -49.101 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.261 local terms energy: -67.959763 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: 0.956 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -399.020246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.020246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.020246 (E_RNA) where: Base-Base interactions energy: -271.879 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.666 local terms energy: -126.475495 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -380.094271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.094271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.094271 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.647 local terms energy: -119.430514 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -389.527479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527479 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.732 local terms energy: -122.900333 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -327.043874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.043874 (E_RNA) where: Base-Base interactions energy: -218.944 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.115 local terms energy: -107.985497 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -277.821797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821797 (E_RNA) where: Base-Base interactions energy: -182.066 where: short stacking energy: -80.193 Base-Backbone interact. energy: 1.457 local terms energy: -97.212952 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -257.305389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305389 (E_RNA) where: Base-Base interactions energy: -162.220 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.113 local terms energy: -94.972058 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -128.849765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.849765 (E_RNA) where: Base-Base interactions energy: -52.373 where: short stacking energy: -30.637 Base-Backbone interact. energy: -0.460 local terms energy: -76.016855 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -126.850019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.850019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.850019 (E_RNA) where: Base-Base interactions energy: -56.605 where: short stacking energy: -34.524 Base-Backbone interact. energy: -0.771 local terms energy: -69.473248 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -3.916 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -108.581644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.581644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.581644 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -35.772 Base-Backbone interact. energy: -0.229 local terms energy: -71.668243 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -1.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -111.515564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.515564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.515564 (E_RNA) where: Base-Base interactions energy: -39.147 where: short stacking energy: -30.225 Base-Backbone interact. energy: -0.087 local terms energy: -72.281750 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -403.094439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.094439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.094439 (E_RNA) where: Base-Base interactions energy: -269.822 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.008 local terms energy: -133.264400 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -389.074410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.074410 (E_RNA) where: Base-Base interactions energy: -266.793 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.003 local terms energy: -122.278231 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -39.486 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -382.797391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.797391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.797391 (E_RNA) where: Base-Base interactions energy: -255.427 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.220 local terms energy: -127.150420 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -36.937 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -330.447409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.447409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.447409 (E_RNA) where: Base-Base interactions energy: -217.150 where: short stacking energy: -97.175 Base-Backbone interact. energy: 0.223 local terms energy: -113.520300 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -28.240 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -340.452498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.452498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.452498 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.524 local terms energy: -99.816529 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -276.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.262451 (E_RNA) where: Base-Base interactions energy: -183.281 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.727 local terms energy: -92.255173 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -20.849 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -115.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.663300 (E_RNA) where: Base-Base interactions energy: -39.225 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.107 local terms energy: -76.330875 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -144.467421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.467421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.467421 (E_RNA) where: Base-Base interactions energy: -77.274 where: short stacking energy: -45.659 Base-Backbone interact. energy: 1.158 local terms energy: -68.351643 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -139.195065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.195065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.195065 (E_RNA) where: Base-Base interactions energy: -70.501 where: short stacking energy: -30.800 Base-Backbone interact. energy: -0.351 local terms energy: -68.343057 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -96.876492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.876492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.876492 (E_RNA) where: Base-Base interactions energy: -33.023 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.273 local terms energy: -63.580068 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -394.012085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.012085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.012085 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.985 local terms energy: -126.460647 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.504 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -388.915070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.915070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.915070 (E_RNA) where: Base-Base interactions energy: -255.927 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.002 local terms energy: -132.985767 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.782 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -375.200408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.200408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.200408 (E_RNA) where: Base-Base interactions energy: -261.354 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.001 local terms energy: -113.845743 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -333.045056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.045056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.045056 (E_RNA) where: Base-Base interactions energy: -220.991 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.189 local terms energy: -111.865364 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -323.530401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.530401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.530401 (E_RNA) where: Base-Base interactions energy: -221.661 where: short stacking energy: -89.764 Base-Backbone interact. energy: -1.207 local terms energy: -100.662333 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -21.160 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -286.395041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.395041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.395041 (E_RNA) where: Base-Base interactions energy: -191.741 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.330 local terms energy: -94.324504 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -132.319498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.319498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.319498 (E_RNA) where: Base-Base interactions energy: -48.992 where: short stacking energy: -31.768 Base-Backbone interact. energy: -0.345 local terms energy: -82.982088 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -21.082 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -146.862231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.862231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.862231 (E_RNA) where: Base-Base interactions energy: -59.420 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.349 local terms energy: -87.093115 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -108.470609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470609 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.506 local terms energy: -72.750263 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -107.124383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.124383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.124383 (E_RNA) where: Base-Base interactions energy: -37.414 where: short stacking energy: -37.039 Base-Backbone interact. energy: -0.334 local terms energy: -69.376310 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -405.346957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.346957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346957 (E_RNA) where: Base-Base interactions energy: -271.869 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.007 local terms energy: -133.470901 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -386.594393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594393 (E_RNA) where: Base-Base interactions energy: -263.117 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.003 local terms energy: -123.474356 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -381.509588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.509588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.509588 (E_RNA) where: Base-Base interactions energy: -260.803 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.008 local terms energy: -120.698461 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.687 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -351.413549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.413549 (E_RNA) where: Base-Base interactions energy: -244.087 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.123 local terms energy: -107.204161 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -339.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.697005 (E_RNA) where: Base-Base interactions energy: -221.379 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.009 local terms energy: -118.308983 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -34.585 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -281.621126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.621126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.621126 (E_RNA) where: Base-Base interactions energy: -180.060 where: short stacking energy: -84.700 Base-Backbone interact. energy: -0.421 local terms energy: -101.140027 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -127.372834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.372834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.372834 (E_RNA) where: Base-Base interactions energy: -56.653 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.122 local terms energy: -70.597866 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -6.408 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -125.762549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.762549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.762549 (E_RNA) where: Base-Base interactions energy: -58.134 where: short stacking energy: -40.743 Base-Backbone interact. energy: -0.546 local terms energy: -67.082514 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -2.200 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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -128.410080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.410080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.410080 (E_RNA) where: Base-Base interactions energy: -62.014 where: short stacking energy: -36.546 Base-Backbone interact. energy: -1.011 local terms energy: -65.384872 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: 1.538 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: 186 Temperature: 1.350000 Total energy: -110.336693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.336693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.336693 (E_RNA) where: Base-Base interactions energy: -36.886 where: short stacking energy: -32.280 Base-Backbone interact. energy: 1.234 local terms energy: -74.684386 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -11.702 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -393.876049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.876049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.876049 (E_RNA) where: Base-Base interactions energy: -271.245 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.244 local terms energy: -122.386571 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -382.544283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.544283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.544283 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.077 local terms energy: -128.073998 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -370.193292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.193292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.193292 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -108.437 Base-Backbone interact. energy: -0.611 local terms energy: -120.644933 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -12.794 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -331.466096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.466096 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -94.666 Base-Backbone interact. energy: -0.314 local terms energy: -102.223975 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -328.323555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.323555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.323555 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.158 local terms energy: -112.870460 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -28.150 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -238.095566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.095566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.095566 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.112 local terms energy: -81.660030 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -137.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.418429 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -53.813 Base-Backbone interact. energy: 0.348 local terms energy: -83.953612 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -117.879310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.879310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.879310 (E_RNA) where: Base-Base interactions energy: -40.747 where: short stacking energy: -35.838 Base-Backbone interact. energy: 0.811 local terms energy: -77.943179 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -102.973432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.973432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.973432 (E_RNA) where: Base-Base interactions energy: -26.895 where: short stacking energy: -24.040 Base-Backbone interact. energy: -1.284 local terms energy: -74.794349 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -108.509000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.509000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.509000 (E_RNA) where: Base-Base interactions energy: -34.821 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.258 local terms energy: -73.430249 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -393.644397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.644397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.644397 (E_RNA) where: Base-Base interactions energy: -270.387 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.152 local terms energy: -123.105840 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.054 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -389.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628243 (E_RNA) where: Base-Base interactions energy: -262.665 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.421 local terms energy: -126.541586 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.447 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -375.924497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.924497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.924497 (E_RNA) where: Base-Base interactions energy: -251.487 where: short stacking energy: -111.351 Base-Backbone interact. energy: -0.102 local terms energy: -124.335502 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -326.657400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657400 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.159 local terms energy: -114.059946 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -26.655 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -340.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208867 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.116 local terms energy: -108.579201 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -15.489 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -212.717879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.717879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.717879 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -55.808 Base-Backbone interact. energy: 2.310 local terms energy: -86.095314 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -7.954 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: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -176.452782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.452782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452782 (E_RNA) where: Base-Base interactions energy: -97.551 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.266 local terms energy: -78.636584 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -141.237263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.237263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.237263 (E_RNA) where: Base-Base interactions energy: -69.520 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.403 local terms energy: -71.314000 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -7.804 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: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -114.250000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.250000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.250000 (E_RNA) where: Base-Base interactions energy: -32.332 where: short stacking energy: -26.445 Base-Backbone interact. energy: -0.713 local terms energy: -81.205257 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -99.541415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.541415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541415 (E_RNA) where: Base-Base interactions energy: -22.173 where: short stacking energy: -22.111 Base-Backbone interact. energy: -0.530 local terms energy: -76.838439 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -401.245549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.245549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245549 (E_RNA) where: Base-Base interactions energy: -271.330 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.815 local terms energy: -129.100016 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -39.314 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -383.200886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.200886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.200886 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -113.644 Base-Backbone interact. energy: -1.857 local terms energy: -121.317265 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -15.180 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -376.994262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.994262 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.242 local terms energy: -116.075274 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -36.807 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: 189 Temperature: 1.050000 Total energy: -338.786373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.786373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.786373 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.697 local terms energy: -116.870173 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -324.413475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.413475 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.181 local terms energy: -102.779385 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -204.700878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.700878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.700878 (E_RNA) where: Base-Base interactions energy: -123.236 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.334 local terms energy: -81.129977 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -168.810644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.810644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.810644 (E_RNA) where: Base-Base interactions energy: -89.644 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.246 local terms energy: -78.920108 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -123.809300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.809300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.809300 (E_RNA) where: Base-Base interactions energy: -45.869 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.349 local terms energy: -77.591346 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -107.392999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.392999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.392999 (E_RNA) where: Base-Base interactions energy: -42.646 where: short stacking energy: -37.881 Base-Backbone interact. energy: 5.374 local terms energy: -70.120501 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -0.913 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: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -129.949070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.949070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.949070 (E_RNA) where: Base-Base interactions energy: -45.171 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.015 local terms energy: -84.763329 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -8.468 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -408.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.459592 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.746 local terms energy: -135.985064 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -382.163914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.163914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.163914 (E_RNA) where: Base-Base interactions energy: -256.498 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.192 local terms energy: -125.474244 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.995232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.995232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.995232 (E_RNA) where: Base-Base interactions energy: -254.294 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.019 local terms energy: -122.682563 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.600 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -343.371964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.371964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.371964 (E_RNA) where: Base-Base interactions energy: -229.206 where: short stacking energy: -100.845 Base-Backbone interact. energy: -0.579 local terms energy: -113.587389 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -33.392 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -320.607776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.607776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.607776 (E_RNA) where: Base-Base interactions energy: -211.963 where: short stacking energy: -101.871 Base-Backbone interact. energy: -0.097 local terms energy: -108.547542 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -231.970867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.970867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.970867 (E_RNA) where: Base-Base interactions energy: -147.550 where: short stacking energy: -69.334 Base-Backbone interact. energy: -0.787 local terms energy: -83.633762 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -12.715 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -189.668181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.668181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.668181 (E_RNA) where: Base-Base interactions energy: -101.823 where: short stacking energy: -54.223 Base-Backbone interact. energy: -0.290 local terms energy: -87.555050 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -137.731959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.731959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.731959 (E_RNA) where: Base-Base interactions energy: -62.042 where: short stacking energy: -52.284 Base-Backbone interact. energy: 0.219 local terms energy: -75.908869 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.521 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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -127.657003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.657003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.657003 (E_RNA) where: Base-Base interactions energy: -57.401 where: short stacking energy: -32.399 Base-Backbone interact. energy: -0.427 local terms energy: -69.829724 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: 3.917 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -108.836053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.836053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.836053 (E_RNA) where: Base-Base interactions energy: -46.431 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.176 local terms energy: -62.229236 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -388.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.018931 (E_RNA) where: Base-Base interactions energy: -259.625 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.001 local terms energy: -128.392914 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.834 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -386.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252686 (E_RNA) where: Base-Base interactions energy: -263.888 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.004 local terms energy: -122.361032 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -372.487968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.487968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.487968 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.156 local terms energy: -118.546714 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -333.234354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.234354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.234354 (E_RNA) where: Base-Base interactions energy: -228.390 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.087 local terms energy: -104.757480 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -319.631368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631368 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -90.781 Base-Backbone interact. energy: 1.416 local terms energy: -108.920240 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -23.195 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: 191 Temperature: 1.150000 Total energy: -234.205328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.205328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.205328 (E_RNA) where: Base-Base interactions energy: -140.657 where: short stacking energy: -62.582 Base-Backbone interact. energy: -0.205 local terms energy: -93.343379 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -14.127 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: 191 Temperature: 1.200000 Total energy: -186.342662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.342662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.342662 (E_RNA) where: Base-Base interactions energy: -96.474 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.319 local terms energy: -89.549735 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -155.299008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.299008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.299008 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -44.631 Base-Backbone interact. energy: -2.267 local terms energy: -72.892298 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -4.709 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -147.603972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.603972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.603972 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -40.411 Base-Backbone interact. energy: -1.052 local terms energy: -77.855881 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.425 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -102.533190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.533190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.533190 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -39.213 Base-Backbone interact. energy: -0.379 local terms energy: -62.941601 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -392.147304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.147304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147304 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.416 local terms energy: -123.185848 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -18.572 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -380.043934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.043934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.043934 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -118.806 Base-Backbone interact. energy: -1.067 local terms energy: -114.256631 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -30.727 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -373.075055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.075055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.075055 (E_RNA) where: Base-Base interactions energy: -255.504 where: short stacking energy: -119.696 Base-Backbone interact. energy: 0.206 local terms energy: -117.776626 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -17.073 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: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -340.092733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.092733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.092733 (E_RNA) where: Base-Base interactions energy: -223.240 where: short stacking energy: -94.905 Base-Backbone interact. energy: -0.051 local terms energy: -116.801694 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -325.454201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.454201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.454201 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -87.024 Base-Backbone interact. energy: -1.540 local terms energy: -106.484773 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -29.307 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -229.474472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.474472 (E_RNA) where: Base-Base interactions energy: -125.623 where: short stacking energy: -64.713 Base-Backbone interact. energy: 0.382 local terms energy: -104.233422 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -169.062813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.062813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.062813 (E_RNA) where: Base-Base interactions energy: -103.476 where: short stacking energy: -48.661 Base-Backbone interact. energy: -0.616 local terms energy: -64.970757 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -3.983 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -114.293704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.293704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.293704 (E_RNA) where: Base-Base interactions energy: -44.453 where: short stacking energy: -37.219 Base-Backbone interact. energy: -0.650 local terms energy: -69.190350 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -170.570757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.570757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.570757 (E_RNA) where: Base-Base interactions energy: -89.865 where: short stacking energy: -44.734 Base-Backbone interact. energy: 0.568 local terms energy: -81.273860 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -10.829 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -112.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.196756 (E_RNA) where: Base-Base interactions energy: -32.485 where: short stacking energy: -32.466 Base-Backbone interact. energy: -0.195 local terms energy: -79.516701 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -3.067 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: 193 Temperature: 0.900000 Total energy: -396.274649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.274649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.274649 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.287 local terms energy: -128.768322 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.919 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: 193 Temperature: 0.950000 Total energy: -391.190523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.190523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.190523 (E_RNA) where: Base-Base interactions energy: -261.375 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.003 local terms energy: -129.813033 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -377.757667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757667 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -115.596 Base-Backbone interact. energy: 0.057 local terms energy: -117.478239 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -339.469692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.469692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.469692 (E_RNA) where: Base-Base interactions energy: -228.388 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.264 local terms energy: -110.818041 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -319.244293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.244293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.244293 (E_RNA) where: Base-Base interactions energy: -210.422 where: short stacking energy: -97.550 Base-Backbone interact. energy: 2.454 local terms energy: -111.276792 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -180.965431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.965431 (E_RNA) where: Base-Base interactions energy: -94.717 where: short stacking energy: -48.069 Base-Backbone interact. energy: -0.216 local terms energy: -86.031864 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -227.147811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147811 (E_RNA) where: Base-Base interactions energy: -148.410 where: short stacking energy: -61.313 Base-Backbone interact. energy: 0.277 local terms energy: -79.014170 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -120.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.308215 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -48.616 Base-Backbone interact. energy: -0.128 local terms energy: -71.564332 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -116.385380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.385380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.385380 (E_RNA) where: Base-Base interactions energy: -37.474 where: short stacking energy: -34.753 Base-Backbone interact. energy: -0.384 local terms energy: -78.527680 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -113.265076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.265076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.265076 (E_RNA) where: Base-Base interactions energy: -43.631 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.861 local terms energy: -68.773718 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -390.094784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.094784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.094784 (E_RNA) where: Base-Base interactions energy: -258.077 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.502 local terms energy: -131.515873 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -37.459 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: 194 Temperature: 0.950000 Total energy: -380.165765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.165765 (E_RNA) where: Base-Base interactions energy: -257.234 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.059 local terms energy: -122.873131 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.001 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: 194 Temperature: 1.000000 Total energy: -377.228170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.228170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.228170 (E_RNA) where: Base-Base interactions energy: -245.218 where: short stacking energy: -115.875 Base-Backbone interact. energy: -0.298 local terms energy: -131.711632 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.259 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -344.738496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.738496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.738496 (E_RNA) where: Base-Base interactions energy: -237.421 where: short stacking energy: -101.632 Base-Backbone interact. energy: -0.279 local terms energy: -107.038778 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -323.711588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.711588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.711588 (E_RNA) where: Base-Base interactions energy: -230.598 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.790 local terms energy: -92.323731 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -208.021397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.021397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.021397 (E_RNA) where: Base-Base interactions energy: -126.010 where: short stacking energy: -58.148 Base-Backbone interact. energy: 1.645 local terms energy: -83.656652 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -249.105764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.105764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.105764 (E_RNA) where: Base-Base interactions energy: -171.138 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.830 local terms energy: -77.137879 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -16.993 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: 194 Temperature: 1.250000 Total energy: -113.389124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.389124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.389124 (E_RNA) where: Base-Base interactions energy: -38.362 where: short stacking energy: -38.362 Base-Backbone interact. energy: -0.063 local terms energy: -74.964201 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -132.266938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.266938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.266938 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -38.483 Base-Backbone interact. energy: -2.268 local terms energy: -69.597211 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -3.192 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -105.782434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.782434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.782434 (E_RNA) where: Base-Base interactions energy: -46.014 where: short stacking energy: -32.364 Base-Backbone interact. energy: 1.569 local terms energy: -61.337192 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: 4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -394.539122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.539122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.539122 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.136 local terms energy: -122.179183 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.894 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -385.294435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.294435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.294435 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.084 local terms energy: -119.069003 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.171 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -363.570036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.570036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.570036 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -111.758 Base-Backbone interact. energy: -0.133 local terms energy: -114.326120 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -343.142606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.142606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.142606 (E_RNA) where: Base-Base interactions energy: -229.858 where: short stacking energy: -98.421 Base-Backbone interact. energy: 0.326 local terms energy: -113.610003 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -319.729679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.729679 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -88.103 Base-Backbone interact. energy: -0.102 local terms energy: -97.991706 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -298.629651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.629651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.629651 (E_RNA) where: Base-Base interactions energy: -197.220 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.090 local terms energy: -101.319614 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -201.687991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687991 (E_RNA) where: Base-Base interactions energy: -118.717 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.557 local terms energy: -82.413221 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -11.841 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -125.866790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.866790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.866790 (E_RNA) where: Base-Base interactions energy: -48.785 where: short stacking energy: -20.656 Base-Backbone interact. energy: -0.673 local terms energy: -76.408145 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -129.946114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946114 (E_RNA) where: Base-Base interactions energy: -58.143 where: short stacking energy: -41.452 Base-Backbone interact. energy: 1.059 local terms energy: -72.862526 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -109.534868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.534868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.534868 (E_RNA) where: Base-Base interactions energy: -43.725 where: short stacking energy: -38.787 Base-Backbone interact. energy: -0.687 local terms energy: -65.123029 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -379.755071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.755071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.755071 (E_RNA) where: Base-Base interactions energy: -254.030 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.347 local terms energy: -125.377753 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -384.030970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.030970 (E_RNA) where: Base-Base interactions energy: -265.347 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.469 local terms energy: -118.214650 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -15.368 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: 196 Temperature: 1.000000 Total energy: -385.691068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.691068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.691068 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.003 local terms energy: -126.651890 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -321.875444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.875444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.875444 (E_RNA) where: Base-Base interactions energy: -218.973 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.071 local terms energy: -102.831659 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -310.488616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.488616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.488616 (E_RNA) where: Base-Base interactions energy: -212.564 where: short stacking energy: -107.283 Base-Backbone interact. energy: 0.103 local terms energy: -98.028295 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -23.285 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -307.372260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.372260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.372260 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.260 local terms energy: -101.580082 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -222.574712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.574712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.574712 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -62.159 Base-Backbone interact. energy: -0.564 local terms energy: -90.216309 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.799 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -119.577888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.577888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.577888 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.503 local terms energy: -75.609861 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -108.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.294364 (E_RNA) where: Base-Base interactions energy: -37.565 where: short stacking energy: -36.042 Base-Backbone interact. energy: 0.978 local terms energy: -71.707136 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -2.917 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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -122.586331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.586331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.586331 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.462 local terms energy: -67.363421 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -13.637 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -385.399518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.399518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.399518 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.104 local terms energy: -127.512783 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -391.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850860 (E_RNA) where: Base-Base interactions energy: -267.858 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.151 local terms energy: -123.841864 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -381.919913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.919913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.919913 (E_RNA) where: Base-Base interactions energy: -267.016 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.298 local terms energy: -114.606252 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -352.766009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.766009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.766009 (E_RNA) where: Base-Base interactions energy: -238.149 where: short stacking energy: -102.208 Base-Backbone interact. energy: -0.274 local terms energy: -114.342549 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -327.052644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.052644 (E_RNA) where: Base-Base interactions energy: -215.443 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.172 local terms energy: -111.437197 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -324.322147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.322147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.322147 (E_RNA) where: Base-Base interactions energy: -219.991 where: short stacking energy: -96.209 Base-Backbone interact. energy: -0.697 local terms energy: -103.634406 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -233.379907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.379907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.379907 (E_RNA) where: Base-Base interactions energy: -146.036 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.169 local terms energy: -87.175414 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -16.211 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: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -122.386319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.386319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.386319 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -35.922 Base-Backbone interact. energy: 3.228 local terms energy: -78.107936 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -120.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.754785 (E_RNA) where: Base-Base interactions energy: -44.655 where: short stacking energy: -44.655 Base-Backbone interact. energy: -0.151 local terms energy: -75.949299 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -9.849 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -120.729882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.729882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.729882 (E_RNA) where: Base-Base interactions energy: -47.927 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.524 local terms energy: -72.278674 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -5.539 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: 198 Temperature: 0.900000 Total energy: -398.709090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.709090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.709090 (E_RNA) where: Base-Base interactions energy: -268.920 where: short stacking energy: -123.517 Base-Backbone interact. energy: -0.058 local terms energy: -129.731148 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -37.748 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -381.839020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.839020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.839020 (E_RNA) where: Base-Base interactions energy: -251.555 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.037 local terms energy: -130.246805 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -369.204533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.204533 (E_RNA) where: Base-Base interactions energy: -250.904 where: short stacking energy: -104.953 Base-Backbone interact. energy: 0.266 local terms energy: -118.566085 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -31.570 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -349.680672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.680672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.680672 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -97.870 Base-Backbone interact. energy: 0.634 local terms energy: -119.256804 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -14.055 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -329.357884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357884 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.001 local terms energy: -108.569399 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -321.254184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.254184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.254184 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -91.720 Base-Backbone interact. energy: -0.115 local terms energy: -103.544513 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -216.869648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.869648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.869648 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -57.479 Base-Backbone interact. energy: 0.910 local terms energy: -88.644632 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -131.981181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.981181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.981181 (E_RNA) where: Base-Base interactions energy: -55.118 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.006 local terms energy: -76.857147 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -121.782660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.782660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.782660 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -31.832 Base-Backbone interact. energy: -1.012 local terms energy: -73.176567 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -119.071569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.071569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.071569 (E_RNA) where: Base-Base interactions energy: -47.422 where: short stacking energy: -35.451 Base-Backbone interact. energy: 0.897 local terms energy: -72.547217 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -392.559005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.559005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.559005 (E_RNA) where: Base-Base interactions energy: -268.844 where: short stacking energy: -124.137 Base-Backbone interact. energy: -1.023 local terms energy: -122.691979 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.862 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -385.268014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.268014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.268014 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -112.862 Base-Backbone interact. energy: 0.821 local terms energy: -125.888334 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -383.493680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.493680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.493680 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.003 local terms energy: -121.900371 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.454 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -370.506389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.506389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.506389 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -109.842 Base-Backbone interact. energy: -0.013 local terms energy: -124.433285 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.837 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -334.074617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.074617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.074617 (E_RNA) where: Base-Base interactions energy: -223.220 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.311 local terms energy: -110.543373 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -254.168946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.168946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168946 (E_RNA) where: Base-Base interactions energy: -164.322 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.633 local terms energy: -89.214111 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -293.253725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.253725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.253725 (E_RNA) where: Base-Base interactions energy: -197.817 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.067 local terms energy: -95.370131 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -123.403901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.403901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.403901 (E_RNA) where: Base-Base interactions energy: -49.585 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.692 local terms energy: -73.126241 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -109.509767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.509767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.509767 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -41.530 Base-Backbone interact. energy: 0.855 local terms energy: -64.292685 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: 1.859 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: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -104.425796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.425796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.425796 (E_RNA) where: Base-Base interactions energy: -39.091 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.666 local terms energy: -64.669308 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -394.929417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.929417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.929417 (E_RNA) where: Base-Base interactions energy: -267.358 where: short stacking energy: -120.033 Base-Backbone interact. energy: 0.520 local terms energy: -128.091362 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -386.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.827565 (E_RNA) where: Base-Base interactions energy: -255.948 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.350 local terms energy: -130.530096 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -374.738104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.738104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.738104 (E_RNA) where: Base-Base interactions energy: -259.066 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.023 local terms energy: -115.649294 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -376.527189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.527189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.527189 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.030 local terms energy: -118.954149 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -308.873367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.873367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.873367 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.528 local terms energy: -105.650522 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -235.122767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.122767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.122767 (E_RNA) where: Base-Base interactions energy: -142.331 where: short stacking energy: -76.913 Base-Backbone interact. energy: 1.026 local terms energy: -93.817561 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -16.475 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -320.515540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.515540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515540 (E_RNA) where: Base-Base interactions energy: -223.713 where: short stacking energy: -90.646 Base-Backbone interact. energy: -0.164 local terms energy: -96.638371 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -142.915531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.915531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.915531 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -46.545 Base-Backbone interact. energy: 0.104 local terms energy: -79.869951 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -103.173951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.173951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.173951 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -37.416 Base-Backbone interact. energy: -2.454 local terms energy: -61.060817 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -2.409 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -99.664928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.664928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.664928 (E_RNA) where: Base-Base interactions energy: -34.642 where: short stacking energy: -19.204 Base-Backbone interact. energy: -0.703 local terms energy: -64.319915 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -391.382547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.382547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.382547 (E_RNA) where: Base-Base interactions energy: -268.139 where: short stacking energy: -120.280 Base-Backbone interact. energy: -0.007 local terms energy: -123.236814 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -391.065861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.065861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.065861 (E_RNA) where: Base-Base interactions energy: -266.542 where: short stacking energy: -118.677 Base-Backbone interact. energy: 0.740 local terms energy: -125.263645 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -386.475344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.475344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.475344 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.083 local terms energy: -126.409238 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -366.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214802 (E_RNA) where: Base-Base interactions energy: -246.148 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.001 local terms energy: -120.065552 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -317.785936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.785936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.785936 (E_RNA) where: Base-Base interactions energy: -208.265 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.141 local terms energy: -109.380210 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.605 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -324.954351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.954351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.954351 (E_RNA) where: Base-Base interactions energy: -220.683 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.142 local terms energy: -104.129365 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -217.293557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.293557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.293557 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -68.474 Base-Backbone interact. energy: -1.809 local terms energy: -79.478844 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -6.611 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: 201 Temperature: 1.250000 Total energy: -125.775878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.775878 (E_RNA) where: Base-Base interactions energy: -50.441 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.339 local terms energy: -74.995393 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -4.382 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -119.609050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.609050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.609050 (E_RNA) where: Base-Base interactions energy: -59.256 where: short stacking energy: -43.926 Base-Backbone interact. energy: 0.603 local terms energy: -60.956686 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -107.520923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.520923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.520923 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -30.983 Base-Backbone interact. energy: -1.683 local terms energy: -60.910363 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -393.054332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.054332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.054332 (E_RNA) where: Base-Base interactions energy: -265.416 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.916 local terms energy: -126.722163 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -380.828718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.828718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.828718 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.004 local terms energy: -118.168888 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.615 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: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -374.536869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.536869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.536869 (E_RNA) where: Base-Base interactions energy: -256.073 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.890 local terms energy: -117.573690 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -16.918 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -367.232773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.232773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.232773 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.236 local terms energy: -123.365143 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.672 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: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -340.566887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.566887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.566887 (E_RNA) where: Base-Base interactions energy: -226.338 where: short stacking energy: -106.120 Base-Backbone interact. energy: -0.161 local terms energy: -114.067330 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -299.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428848 (E_RNA) where: Base-Base interactions energy: -201.962 where: short stacking energy: -81.090 Base-Backbone interact. energy: -0.239 local terms energy: -97.227685 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -224.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109799 (E_RNA) where: Base-Base interactions energy: -134.387 where: short stacking energy: -65.447 Base-Backbone interact. energy: -0.190 local terms energy: -89.532310 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -9.688 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -135.445432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.445432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.445432 (E_RNA) where: Base-Base interactions energy: -60.200 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.262 local terms energy: -74.983164 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -113.901200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.901200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.901200 (E_RNA) where: Base-Base interactions energy: -47.763 where: short stacking energy: -42.568 Base-Backbone interact. energy: -0.409 local terms energy: -65.728724 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -98.835227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.835227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835227 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.833 local terms energy: -63.931059 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -11.814 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -396.455845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.455845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.455845 (E_RNA) where: Base-Base interactions energy: -271.725 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.017 local terms energy: -124.713798 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.249 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: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -383.685195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685195 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -117.722 Base-Backbone interact. energy: -0.123 local terms energy: -126.702527 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -372.034634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.034634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.034634 (E_RNA) where: Base-Base interactions energy: -252.971 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.019 local terms energy: -119.044979 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -367.883698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.883698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883698 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.606 local terms energy: -117.207034 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -332.751298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.751298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.751298 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.322 local terms energy: -104.453235 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -325.855724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.855724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.855724 (E_RNA) where: Base-Base interactions energy: -219.290 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.977 local terms energy: -105.588248 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -277.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.564107 (E_RNA) where: Base-Base interactions energy: -175.022 where: short stacking energy: -85.087 Base-Backbone interact. energy: -2.018 local terms energy: -100.523769 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -152.925851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.925851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.925851 (E_RNA) where: Base-Base interactions energy: -76.342 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.207 local terms energy: -76.376769 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -110.790671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.790671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.790671 (E_RNA) where: Base-Base interactions energy: -55.063 where: short stacking energy: -19.564 Base-Backbone interact. energy: -1.703 local terms energy: -54.024208 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -121.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002420 (E_RNA) where: Base-Base interactions energy: -52.187 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.243 local terms energy: -68.571821 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -401.041230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.041230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.041230 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.001 local terms energy: -123.331105 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -390.406315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.406315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.406315 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.640 local terms energy: -132.307612 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -37.504 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: 204 Temperature: 1.000000 Total energy: -374.028284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.028284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.028284 (E_RNA) where: Base-Base interactions energy: -253.969 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.003 local terms energy: -120.055451 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -33.918 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -384.446715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446715 (E_RNA) where: Base-Base interactions energy: -261.970 where: short stacking energy: -116.585 Base-Backbone interact. energy: 0.055 local terms energy: -122.531606 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -327.350112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.350112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.350112 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.004 local terms energy: -114.141725 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.075 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: 204 Temperature: 1.150000 Total energy: -323.010504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.010504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.010504 (E_RNA) where: Base-Base interactions energy: -228.917 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.370 local terms energy: -93.724119 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -304.488859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.488859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.488859 (E_RNA) where: Base-Base interactions energy: -193.228 where: short stacking energy: -88.256 Base-Backbone interact. energy: 0.551 local terms energy: -111.812227 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -27.947 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -126.738779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.738779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.738779 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -46.368 Base-Backbone interact. energy: -0.458 local terms energy: -75.481129 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -9.729 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -120.234188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.234188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.234188 (E_RNA) where: Base-Base interactions energy: -54.463 where: short stacking energy: -35.250 Base-Backbone interact. energy: 1.066 local terms energy: -66.836579 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -105.114968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.114968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.114968 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -29.433 Base-Backbone interact. energy: 0.690 local terms energy: -68.408883 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -8.988 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -391.248800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.248800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.248800 (E_RNA) where: Base-Base interactions energy: -264.483 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.016 local terms energy: -126.749574 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -376.348810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348810 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.476 local terms energy: -124.488060 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -377.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915918 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -114.904 Base-Backbone interact. energy: -0.014 local terms energy: -124.752256 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -337.719221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.719221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.719221 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.080 local terms energy: -104.678246 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -29.591 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: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -375.290400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.290400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290400 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.019 local terms energy: -122.154774 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.249 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: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -342.736501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.736501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.736501 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.113 local terms energy: -106.034388 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -13.792 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -300.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.177424 (E_RNA) where: Base-Base interactions energy: -196.120 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.156 local terms energy: -103.901385 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -129.973141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.973141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.973141 (E_RNA) where: Base-Base interactions energy: -43.589 where: short stacking energy: -32.987 Base-Backbone interact. energy: -0.294 local terms energy: -86.090476 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -118.685802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685802 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -34.813 Base-Backbone interact. energy: -0.949 local terms energy: -80.628999 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -109.459155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.459155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.459155 (E_RNA) where: Base-Base interactions energy: -39.388 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.511 local terms energy: -69.559803 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -393.798392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.798392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798392 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.044 local terms energy: -130.042999 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -381.549157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.549157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.549157 (E_RNA) where: Base-Base interactions energy: -258.665 where: short stacking energy: -116.422 Base-Backbone interact. energy: -0.099 local terms energy: -122.785498 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -386.293156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293156 (E_RNA) where: Base-Base interactions energy: -258.932 where: short stacking energy: -117.615 Base-Backbone interact. energy: -1.050 local terms energy: -126.311599 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -323.948054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.948054 (E_RNA) where: Base-Base interactions energy: -222.384 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.306 local terms energy: -101.258394 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -335.827877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.827877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.827877 (E_RNA) where: Base-Base interactions energy: -229.091 where: short stacking energy: -87.539 Base-Backbone interact. energy: 0.407 local terms energy: -107.143568 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.366 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -356.664061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.664061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.664061 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.027 local terms energy: -112.158122 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -318.338067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.338067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.338067 (E_RNA) where: Base-Base interactions energy: -200.161 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.004 local terms energy: -118.172763 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -26.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -154.280995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.280995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.280995 (E_RNA) where: Base-Base interactions energy: -69.567 where: short stacking energy: -48.088 Base-Backbone interact. energy: -0.359 local terms energy: -84.354827 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -11.862 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -120.499628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.499628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.499628 (E_RNA) where: Base-Base interactions energy: -44.639 where: short stacking energy: -34.494 Base-Backbone interact. energy: -0.536 local terms energy: -75.325210 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -99.489081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.489081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.489081 (E_RNA) where: Base-Base interactions energy: -36.117 where: short stacking energy: -25.138 Base-Backbone interact. energy: 0.060 local terms energy: -63.432444 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: 1.466 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -388.195870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195870 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.592 local terms energy: -124.894967 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -386.023665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.023665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.023665 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.040 local terms energy: -118.501719 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -369.477618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.477618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.477618 (E_RNA) where: Base-Base interactions energy: -253.168 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.100 local terms energy: -116.209443 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -326.052867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.052867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.052867 (E_RNA) where: Base-Base interactions energy: -213.086 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.651 local terms energy: -112.315901 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.834 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -342.043017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.043017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.043017 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -95.018 Base-Backbone interact. energy: -1.046 local terms energy: -113.736689 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -353.068433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.068433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.068433 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.721 local terms energy: -115.563730 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -306.450194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.450194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.450194 (E_RNA) where: Base-Base interactions energy: -200.349 where: short stacking energy: -91.202 Base-Backbone interact. energy: -1.372 local terms energy: -104.729302 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -26.007 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -122.067723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.067723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.067723 (E_RNA) where: Base-Base interactions energy: -51.351 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.475 local terms energy: -70.241459 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -143.492356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.492356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.492356 (E_RNA) where: Base-Base interactions energy: -69.247 where: short stacking energy: -42.065 Base-Backbone interact. energy: -0.563 local terms energy: -73.682584 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -110.926479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.926479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.926479 (E_RNA) where: Base-Base interactions energy: -31.924 where: short stacking energy: -31.607 Base-Backbone interact. energy: -0.167 local terms energy: -78.835528 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -398.520679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.520679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.520679 (E_RNA) where: Base-Base interactions energy: -270.791 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.015 local terms energy: -127.714959 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -387.815514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815514 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.064 local terms energy: -122.989744 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -376.616482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.616482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.616482 (E_RNA) where: Base-Base interactions energy: -254.759 where: short stacking energy: -115.598 Base-Backbone interact. energy: -1.082 local terms energy: -120.775233 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -306.378317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378317 (E_RNA) where: Base-Base interactions energy: -199.790 where: short stacking energy: -85.846 Base-Backbone interact. energy: -0.345 local terms energy: -106.243595 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -358.830610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.830610 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.007 local terms energy: -112.197089 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -336.860510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860510 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.306 local terms energy: -108.017564 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -298.426618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.426618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.426618 (E_RNA) where: Base-Base interactions energy: -204.031 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.036 local terms energy: -94.359358 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -120.582363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.582363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.582363 (E_RNA) where: Base-Base interactions energy: -50.654 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.129 local terms energy: -69.799451 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -8.501 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -132.899955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.899955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.899955 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.359 local terms energy: -83.281603 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.978 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -121.889060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.889060 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -44.022 Base-Backbone interact. energy: -0.826 local terms energy: -69.749067 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -392.695429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.695429 (E_RNA) where: Base-Base interactions energy: -270.163 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.051 local terms energy: -122.481103 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -393.708938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.708938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.708938 (E_RNA) where: Base-Base interactions energy: -261.426 where: short stacking energy: -120.382 Base-Backbone interact. energy: 0.480 local terms energy: -132.762977 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.541 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -375.048470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.048470 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.129 local terms energy: -114.697948 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -374.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.567736 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.568 local terms energy: -118.781027 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -317.866557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.866557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.866557 (E_RNA) where: Base-Base interactions energy: -207.707 where: short stacking energy: -88.728 Base-Backbone interact. energy: -0.248 local terms energy: -109.911663 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -322.715917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.715917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.715917 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -91.906 Base-Backbone interact. energy: 0.922 local terms energy: -103.475899 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -338.465770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465770 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -109.486 Base-Backbone interact. energy: 1.790 local terms energy: -99.082887 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -17.686 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -131.072942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.072942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.072942 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -58.675 Base-Backbone interact. energy: 5.617 local terms energy: -72.648723 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -109.619525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.619525 (E_RNA) where: Base-Base interactions energy: -34.660 where: short stacking energy: -32.371 Base-Backbone interact. energy: -0.162 local terms energy: -74.797219 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -12.261 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -99.269628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.269628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.269628 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -17.238 Base-Backbone interact. energy: -0.241 local terms energy: -60.042274 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 7.487 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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -391.417487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.417487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.417487 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.569 local terms energy: -129.503413 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -386.449855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.449855 (E_RNA) where: Base-Base interactions energy: -262.767 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.023 local terms energy: -123.659781 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -385.083200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.083200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.083200 (E_RNA) where: Base-Base interactions energy: -268.857 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.308 local terms energy: -115.918419 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -380.078046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.078046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.078046 (E_RNA) where: Base-Base interactions energy: -264.473 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.101 local terms energy: -115.503924 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -314.526759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.526759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.526759 (E_RNA) where: Base-Base interactions energy: -217.377 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.237 local terms energy: -96.913155 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -25.521 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -319.417883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.417883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.417883 (E_RNA) where: Base-Base interactions energy: -222.988 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.860 local terms energy: -95.569770 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -14.160 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: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -298.938598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938598 (E_RNA) where: Base-Base interactions energy: -196.738 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.109 local terms energy: -102.091007 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -119.219680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.219680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.219680 (E_RNA) where: Base-Base interactions energy: -48.429 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.254 local terms energy: -70.536335 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -136.814251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.814251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.814251 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -40.114 Base-Backbone interact. energy: 0.064 local terms energy: -66.305530 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -113.882834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.882834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.882834 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -37.741 Base-Backbone interact. energy: -0.740 local terms energy: -71.491462 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -385.666533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.666533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.666533 (E_RNA) where: Base-Base interactions energy: -262.298 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.056 local terms energy: -123.312651 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -384.699165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699165 (E_RNA) where: Base-Base interactions energy: -259.904 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.003 local terms energy: -124.792493 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.792260 (E_RNA) where: Base-Base interactions energy: -253.859 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.851 local terms energy: -122.082294 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -375.469771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469771 (E_RNA) where: Base-Base interactions energy: -257.642 where: short stacking energy: -115.929 Base-Backbone interact. energy: 0.761 local terms energy: -118.589346 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -315.156989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.156989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.156989 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -86.647 Base-Backbone interact. energy: -0.080 local terms energy: -100.035149 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -315.533294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.533294 (E_RNA) where: Base-Base interactions energy: -207.173 where: short stacking energy: -88.508 Base-Backbone interact. energy: -1.829 local terms energy: -106.532244 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -324.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.703583 (E_RNA) where: Base-Base interactions energy: -227.247 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.762 local terms energy: -96.695415 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -26.894 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -114.010830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.010830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.010830 (E_RNA) where: Base-Base interactions energy: -42.885 where: short stacking energy: -36.062 Base-Backbone interact. energy: -0.757 local terms energy: -70.368133 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -123.568508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.568508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.568508 (E_RNA) where: Base-Base interactions energy: -45.097 where: short stacking energy: -44.848 Base-Backbone interact. energy: 1.105 local terms energy: -79.577020 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -104.328997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328997 (E_RNA) where: Base-Base interactions energy: -30.680 where: short stacking energy: -19.418 Base-Backbone interact. energy: 1.277 local terms energy: -74.926372 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: 5.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -389.342936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.342936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.342936 (E_RNA) where: Base-Base interactions energy: -270.021 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.225 local terms energy: -119.097151 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -376.179183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179183 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.049 local terms energy: -128.328360 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -383.939560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.939560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.939560 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.825 local terms energy: -121.502656 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -31.944 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -369.628130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.628130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.628130 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -110.147 Base-Backbone interact. energy: -1.101 local terms energy: -121.134934 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -328.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.544677 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -97.628 Base-Backbone interact. energy: -1.145 local terms energy: -106.810024 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -291.626196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.626196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.626196 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -85.932 Base-Backbone interact. energy: -0.857 local terms energy: -97.641895 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -13.182 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -301.455734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.455734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.455734 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.558 local terms energy: -102.878358 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -122.378010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.378010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.378010 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -39.736 Base-Backbone interact. energy: -1.294 local terms energy: -77.098802 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -4.775 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -119.187819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.187819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.187819 (E_RNA) where: Base-Base interactions energy: -37.948 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.267 local terms energy: -80.973296 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -101.763176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.763176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.763176 (E_RNA) where: Base-Base interactions energy: -46.139 where: short stacking energy: -39.200 Base-Backbone interact. energy: 1.045 local terms energy: -56.668789 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -392.317961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317961 (E_RNA) where: Base-Base interactions energy: -270.383 where: short stacking energy: -118.056 Base-Backbone interact. energy: 1.681 local terms energy: -123.615335 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -385.741231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741231 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.200 local terms energy: -127.286506 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -372.108937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.108937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.108937 (E_RNA) where: Base-Base interactions energy: -257.968 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.014 local terms energy: -114.127172 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -32.001 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -368.439908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.439908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.439908 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -111.648 Base-Backbone interact. energy: 0.024 local terms energy: -118.054914 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.961 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -350.688161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.688161 (E_RNA) where: Base-Base interactions energy: -235.308 where: short stacking energy: -97.382 Base-Backbone interact. energy: -0.035 local terms energy: -115.345760 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -315.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.800468 (E_RNA) where: Base-Base interactions energy: -211.471 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.101 local terms energy: -104.229103 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -290.889882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.889882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.889882 (E_RNA) where: Base-Base interactions energy: -195.346 where: short stacking energy: -74.765 Base-Backbone interact. energy: 0.081 local terms energy: -95.625710 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -19.714 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -176.219985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.219985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.219985 (E_RNA) where: Base-Base interactions energy: -92.510 where: short stacking energy: -52.699 Base-Backbone interact. energy: -0.279 local terms energy: -83.431067 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -13.381 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -172.119534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.119534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.119534 (E_RNA) where: Base-Base interactions energy: -98.571 where: short stacking energy: -52.662 Base-Backbone interact. energy: 2.606 local terms energy: -76.153975 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -141.038483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.038483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.038483 (E_RNA) where: Base-Base interactions energy: -65.730 where: short stacking energy: -46.456 Base-Backbone interact. energy: 0.952 local terms energy: -76.260907 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -16.827 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -387.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.660168 (E_RNA) where: Base-Base interactions energy: -257.810 where: short stacking energy: -120.987 Base-Backbone interact. energy: -0.000 local terms energy: -129.849723 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.134 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -388.795349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795349 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.056 local terms energy: -121.106238 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -389.812196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.812196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.812196 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.166 local terms energy: -129.694456 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -38.775 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -368.100729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.100729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.100729 (E_RNA) where: Base-Base interactions energy: -246.212 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.384 local terms energy: -121.504566 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -364.007152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007152 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.005 local terms energy: -114.739467 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -12.121 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -312.805670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.805670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.805670 (E_RNA) where: Base-Base interactions energy: -212.252 where: short stacking energy: -86.097 Base-Backbone interact. energy: -0.404 local terms energy: -100.149699 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -292.376327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.376327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.376327 (E_RNA) where: Base-Base interactions energy: -183.927 where: short stacking energy: -72.790 Base-Backbone interact. energy: 0.479 local terms energy: -108.927871 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -172.115191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.115191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.115191 (E_RNA) where: Base-Base interactions energy: -89.892 where: short stacking energy: -51.108 Base-Backbone interact. energy: -0.879 local terms energy: -81.343765 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -118.142838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.142838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.142838 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -29.415 Base-Backbone interact. energy: 0.520 local terms energy: -73.973202 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -115.858431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.858431 (E_RNA) where: Base-Base interactions energy: -53.326 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.793 local terms energy: -61.739428 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -382.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.103931 (E_RNA) where: Base-Base interactions energy: -264.606 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.079 local terms energy: -117.419102 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -401.975788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.975788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975788 (E_RNA) where: Base-Base interactions energy: -271.681 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.001 local terms energy: -130.293692 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.114 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -380.544318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.544318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.544318 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.397 local terms energy: -112.426382 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -33.498 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -369.587001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.587001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.587001 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.560 local terms energy: -117.508674 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.594 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: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -374.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171002 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -113.179 Base-Backbone interact. energy: -0.581 local terms energy: -116.705822 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -297.214033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.214033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.214033 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -90.930 Base-Backbone interact. energy: -0.585 local terms energy: -91.872717 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -312.781358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.781358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.781358 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -88.406 Base-Backbone interact. energy: -0.294 local terms energy: -113.276922 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -30.873 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -137.418182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.418182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.418182 (E_RNA) where: Base-Base interactions energy: -67.708 where: short stacking energy: -39.354 Base-Backbone interact. energy: -1.069 local terms energy: -68.640786 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -112.155387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155387 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -32.223 Base-Backbone interact. energy: -0.106 local terms energy: -66.949456 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -3.137 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -113.632831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.632831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.632831 (E_RNA) where: Base-Base interactions energy: -42.323 where: short stacking energy: -25.621 Base-Backbone interact. energy: -0.234 local terms energy: -71.075726 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -389.142846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.142846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.142846 (E_RNA) where: Base-Base interactions energy: -258.237 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.606 local terms energy: -130.300032 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -19.511 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: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -391.256545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.256545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.256545 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -119.855 Base-Backbone interact. energy: -0.285 local terms energy: -127.202400 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -20.599 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -374.757435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.757435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757435 (E_RNA) where: Base-Base interactions energy: -254.619 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.197 local terms energy: -119.941732 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -363.390540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.390540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.390540 (E_RNA) where: Base-Base interactions energy: -253.104 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.005 local terms energy: -110.281710 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -357.985903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.985903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.985903 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.008 local terms energy: -111.089795 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -307.493846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.493846 (E_RNA) where: Base-Base interactions energy: -213.524 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.208 local terms energy: -93.761685 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -300.296163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.296163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.296163 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -81.646 Base-Backbone interact. energy: 1.179 local terms energy: -107.849786 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -27.246 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -137.072240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.072240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.072240 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -47.961 Base-Backbone interact. energy: 1.633 local terms energy: -82.786423 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -11.919 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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -114.032437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.032437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.032437 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -36.568 Base-Backbone interact. energy: -0.959 local terms energy: -66.955516 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -3.721 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -116.297004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.297004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.297004 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.248 local terms energy: -75.891964 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -1.847 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -401.124255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.124255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.124255 (E_RNA) where: Base-Base interactions energy: -280.836 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.788 local terms energy: -119.500004 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -393.257425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.257425 (E_RNA) where: Base-Base interactions energy: -266.577 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.001 local terms energy: -126.679890 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.740 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -373.968500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968500 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.521 local terms energy: -122.020115 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -375.270553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.270553 (E_RNA) where: Base-Base interactions energy: -254.072 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.304 local terms energy: -120.893806 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -361.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.503361 (E_RNA) where: Base-Base interactions energy: -247.369 where: short stacking energy: -111.979 Base-Backbone interact. energy: -0.657 local terms energy: -113.476930 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -310.930875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.930875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.930875 (E_RNA) where: Base-Base interactions energy: -203.296 where: short stacking energy: -82.303 Base-Backbone interact. energy: 0.130 local terms energy: -107.765357 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -280.511782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.511782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.511782 (E_RNA) where: Base-Base interactions energy: -190.377 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.014 local terms energy: -90.120450 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -21.554 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -135.019080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.019080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.019080 (E_RNA) where: Base-Base interactions energy: -56.329 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.631 local terms energy: -78.058729 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -120.859829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.859829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.859829 (E_RNA) where: Base-Base interactions energy: -58.991 where: short stacking energy: -35.033 Base-Backbone interact. energy: 0.435 local terms energy: -62.303992 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: 3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -104.640664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.640664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.640664 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.309 local terms energy: -61.243147 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -2.285 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -393.993905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.993905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.993905 (E_RNA) where: Base-Base interactions energy: -265.236 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.501 local terms energy: -128.256827 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -390.016488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.016488 (E_RNA) where: Base-Base interactions energy: -272.707 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.008 local terms energy: -117.301280 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -34.241 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: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -365.863099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.863099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.863099 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.161 local terms energy: -107.634666 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -31.681 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -372.938674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938674 (E_RNA) where: Base-Base interactions energy: -260.036 where: short stacking energy: -110.384 Base-Backbone interact. energy: -0.203 local terms energy: -112.699714 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -358.013608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.013608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.013608 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.001 local terms energy: -121.000046 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -319.387766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.387766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.387766 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -99.450 Base-Backbone interact. energy: -0.006 local terms energy: -98.448081 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -274.364962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.364962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.364962 (E_RNA) where: Base-Base interactions energy: -184.121 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.938 local terms energy: -89.305149 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -113.227816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.227816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.227816 (E_RNA) where: Base-Base interactions energy: -39.184 where: short stacking energy: -38.865 Base-Backbone interact. energy: -1.032 local terms energy: -73.011580 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: 2.998 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -110.000542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.000542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.000542 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -36.762 Base-Backbone interact. energy: -0.517 local terms energy: -65.658494 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -108.913466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.913466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.913466 (E_RNA) where: Base-Base interactions energy: -36.421 where: short stacking energy: -36.421 Base-Backbone interact. energy: -0.258 local terms energy: -72.234798 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -0.426 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: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -397.906431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.906431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.906431 (E_RNA) where: Base-Base interactions energy: -269.766 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.946 local terms energy: -127.194573 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.084 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: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -378.473388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.473388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.473388 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.202 local terms energy: -121.439790 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -386.612781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.612781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.612781 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.038 local terms energy: -130.479254 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.161 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: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -384.369644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369644 (E_RNA) where: Base-Base interactions energy: -264.418 where: short stacking energy: -122.111 Base-Backbone interact. energy: -0.003 local terms energy: -119.948713 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -40.136 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: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -346.678230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.678230 (E_RNA) where: Base-Base interactions energy: -243.945 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.267 local terms energy: -102.466802 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -343.104607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.104607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.104607 (E_RNA) where: Base-Base interactions energy: -231.694 where: short stacking energy: -97.897 Base-Backbone interact. energy: -0.147 local terms energy: -111.263458 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -266.738338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.738338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.738338 (E_RNA) where: Base-Base interactions energy: -182.199 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.186 local terms energy: -84.353383 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -121.150225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.150225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.150225 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -41.197 Base-Backbone interact. energy: -0.028 local terms energy: -75.682440 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -113.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.147648 (E_RNA) where: Base-Base interactions energy: -42.966 where: short stacking energy: -40.943 Base-Backbone interact. energy: 1.670 local terms energy: -71.851423 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -13.810 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -101.103798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.103798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.103798 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -23.874 Base-Backbone interact. energy: 1.570 local terms energy: -64.180783 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -11.138 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -385.964472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.964472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.964472 (E_RNA) where: Base-Base interactions energy: -259.507 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.765 local terms energy: -125.692549 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -392.996786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.996786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.996786 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -117.042 Base-Backbone interact. energy: -0.056 local terms energy: -124.087689 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.042 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -377.868693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.868693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.868693 (E_RNA) where: Base-Base interactions energy: -257.359 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.004 local terms energy: -120.504996 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -354.321023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.321023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321023 (E_RNA) where: Base-Base interactions energy: -239.703 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.081 local terms energy: -114.536806 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -362.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.470647 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.327 local terms energy: -116.207173 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -325.674190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.674190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.674190 (E_RNA) where: Base-Base interactions energy: -216.939 where: short stacking energy: -92.378 Base-Backbone interact. energy: 0.132 local terms energy: -108.866930 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -271.451570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.451570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.451570 (E_RNA) where: Base-Base interactions energy: -178.462 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.450 local terms energy: -92.539795 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -111.890417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.890417 (E_RNA) where: Base-Base interactions energy: -45.442 where: short stacking energy: -41.072 Base-Backbone interact. energy: 0.755 local terms energy: -67.203647 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.022 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -108.252722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.252722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.252722 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -25.410 Base-Backbone interact. energy: 1.076 local terms energy: -67.503031 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: 6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -102.662454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.662454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.662454 (E_RNA) where: Base-Base interactions energy: -32.616 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.096 local terms energy: -69.949989 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -401.171995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.171995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.171995 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -122.493 Base-Backbone interact. energy: -1.043 local terms energy: -126.255304 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.889 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -395.044219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.044219 (E_RNA) where: Base-Base interactions energy: -266.026 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.003 local terms energy: -129.015646 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -381.212310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.212310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.212310 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.344 local terms energy: -124.857255 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -380.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.262185 (E_RNA) where: Base-Base interactions energy: -257.695 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.682 local terms energy: -121.885397 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -36.762 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -352.440492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.440492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.440492 (E_RNA) where: Base-Base interactions energy: -239.608 where: short stacking energy: -99.443 Base-Backbone interact. energy: 2.437 local terms energy: -115.269667 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -20.811 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -310.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.571829 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.243 local terms energy: -98.334473 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -321.561308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.561308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.561308 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.045 local terms energy: -91.560193 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -26.454 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: 221 Temperature: 1.250000 Total energy: -114.789657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.789657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.789657 (E_RNA) where: Base-Base interactions energy: -51.319 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.418 local terms energy: -63.053058 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -108.384372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.384372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.384372 (E_RNA) where: Base-Base interactions energy: -31.438 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.191 local terms energy: -76.755382 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -121.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.363343 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -42.754 Base-Backbone interact. energy: -0.197 local terms energy: -73.057817 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -402.041007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.041007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.041007 (E_RNA) where: Base-Base interactions energy: -271.700 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.730 local terms energy: -129.611177 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -385.109951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109951 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -116.586 Base-Backbone interact. energy: 0.285 local terms energy: -120.501220 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.739 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -380.624883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624883 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -124.093 Base-Backbone interact. energy: -0.003 local terms energy: -123.344557 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -365.876794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.876794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.876794 (E_RNA) where: Base-Base interactions energy: -241.082 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.094 local terms energy: -124.701068 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -293.405440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.405440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.405440 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.751 local terms energy: -103.366213 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -25.199 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -367.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.535845 (E_RNA) where: Base-Base interactions energy: -253.830 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.130 local terms energy: -113.575217 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -306.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.715449 (E_RNA) where: Base-Base interactions energy: -214.224 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.186 local terms energy: -92.305407 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -126.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.558305 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -49.720 Base-Backbone interact. energy: -0.235 local terms energy: -75.497064 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -118.855590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.855590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.855590 (E_RNA) where: Base-Base interactions energy: -39.271 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.996 local terms energy: -78.587909 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -98.465846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.465846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.465846 (E_RNA) where: Base-Base interactions energy: -25.821 where: short stacking energy: -19.075 Base-Backbone interact. energy: -0.641 local terms energy: -72.003781 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -388.215596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.215596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215596 (E_RNA) where: Base-Base interactions energy: -267.624 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.004 local terms energy: -120.587515 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -394.545212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.545212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.545212 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.884 local terms energy: -129.649532 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -37.165 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -379.932014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.932014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.932014 (E_RNA) where: Base-Base interactions energy: -252.812 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.007 local terms energy: -127.112916 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -375.546523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546523 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.572 local terms energy: -108.748608 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -322.746455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.746455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.746455 (E_RNA) where: Base-Base interactions energy: -228.336 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.282 local terms energy: -94.129015 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -308.680031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.680031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.680031 (E_RNA) where: Base-Base interactions energy: -203.275 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.229 local terms energy: -105.176213 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -248.524615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.524615 (E_RNA) where: Base-Base interactions energy: -164.648 where: short stacking energy: -79.467 Base-Backbone interact. energy: -0.258 local terms energy: -83.618709 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -121.223473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.223473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.223473 (E_RNA) where: Base-Base interactions energy: -40.603 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.199 local terms energy: -80.421079 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -114.601577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.601577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.601577 (E_RNA) where: Base-Base interactions energy: -45.633 where: short stacking energy: -39.656 Base-Backbone interact. energy: -0.328 local terms energy: -68.640834 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -111.590413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.590413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.590413 (E_RNA) where: Base-Base interactions energy: -41.255 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.428 local terms energy: -69.908167 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -383.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.791153 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.293 local terms energy: -118.294934 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -396.429272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429272 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.804 local terms energy: -135.178782 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -367.944212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.944212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.944212 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.022 local terms energy: -111.434561 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -370.800509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.800509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.800509 (E_RNA) where: Base-Base interactions energy: -249.852 where: short stacking energy: -113.926 Base-Backbone interact. energy: 0.408 local terms energy: -121.356601 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -316.699322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.699322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.699322 (E_RNA) where: Base-Base interactions energy: -201.074 where: short stacking energy: -92.236 Base-Backbone interact. energy: -0.186 local terms energy: -115.439327 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -319.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969292 (E_RNA) where: Base-Base interactions energy: -211.351 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.330 local terms energy: -108.288259 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -13.852 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -268.545599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.545599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.545599 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.097 local terms energy: -101.476245 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -135.926423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.926423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.926423 (E_RNA) where: Base-Base interactions energy: -52.918 where: short stacking energy: -44.504 Base-Backbone interact. energy: 1.157 local terms energy: -84.164731 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -109.117136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.117136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117136 (E_RNA) where: Base-Base interactions energy: -28.832 where: short stacking energy: -28.832 Base-Backbone interact. energy: -0.234 local terms energy: -80.050624 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -110.490942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.490942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.490942 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -36.825 Base-Backbone interact. energy: 3.546 local terms energy: -68.842426 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -6.040 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -394.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.731944 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.443 local terms energy: -128.124551 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -388.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.677810 (E_RNA) where: Base-Base interactions energy: -262.202 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.159 local terms energy: -126.317282 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -375.303394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303394 (E_RNA) where: Base-Base interactions energy: -249.732 where: short stacking energy: -115.595 Base-Backbone interact. energy: -0.035 local terms energy: -125.535856 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -359.926946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.926946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.926946 (E_RNA) where: Base-Base interactions energy: -247.004 where: short stacking energy: -105.356 Base-Backbone interact. energy: -0.318 local terms energy: -112.605087 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -31.463 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -335.956636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.956636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956636 (E_RNA) where: Base-Base interactions energy: -218.505 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.219 local terms energy: -117.232365 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -31.751 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: 225 Temperature: 1.150000 Total energy: -309.492113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.492113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.492113 (E_RNA) where: Base-Base interactions energy: -205.529 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.512 local terms energy: -103.450927 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -270.735492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735492 (E_RNA) where: Base-Base interactions energy: -179.005 where: short stacking energy: -70.147 Base-Backbone interact. energy: 4.477 local terms energy: -96.207738 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -18.750 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: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -117.564324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564324 (E_RNA) where: Base-Base interactions energy: -52.649 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.782 local terms energy: -64.133773 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.829455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.829455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.829455 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.035 local terms energy: -70.853036 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -108.241595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241595 (E_RNA) where: Base-Base interactions energy: -38.121 where: short stacking energy: -33.527 Base-Backbone interact. energy: -0.185 local terms energy: -69.935977 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -393.121052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.121052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.121052 (E_RNA) where: Base-Base interactions energy: -270.675 where: short stacking energy: -118.611 Base-Backbone interact. energy: -1.104 local terms energy: -121.342818 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -19.606 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -391.332770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.332770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.332770 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.005 local terms energy: -125.178810 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -377.296331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.296331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.296331 (E_RNA) where: Base-Base interactions energy: -255.889 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.066 local terms energy: -121.341452 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -370.044411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.044411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.044411 (E_RNA) where: Base-Base interactions energy: -254.201 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.004 local terms energy: -115.839036 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -363.507130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.507130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507130 (E_RNA) where: Base-Base interactions energy: -248.307 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.084 local terms energy: -115.116161 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.539 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -294.355168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.355168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.355168 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.115 local terms energy: -95.990600 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -271.715619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.715619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.715619 (E_RNA) where: Base-Base interactions energy: -174.945 where: short stacking energy: -76.370 Base-Backbone interact. energy: 0.153 local terms energy: -96.923198 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -117.767594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.767594 (E_RNA) where: Base-Base interactions energy: -48.771 where: short stacking energy: -43.437 Base-Backbone interact. energy: -0.683 local terms energy: -68.313700 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -127.328213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.328213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.328213 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.118 local terms energy: -81.013952 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -118.703181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.703181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.703181 (E_RNA) where: Base-Base interactions energy: -39.532 where: short stacking energy: -32.068 Base-Backbone interact. energy: 0.057 local terms energy: -79.228706 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -391.591825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591825 (E_RNA) where: Base-Base interactions energy: -264.499 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.040 local terms energy: -127.052980 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -375.358152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.358152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358152 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.000 local terms energy: -115.250164 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -377.978663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.978663 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.001 local terms energy: -113.766532 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -355.595539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.595539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595539 (E_RNA) where: Base-Base interactions energy: -236.204 where: short stacking energy: -105.841 Base-Backbone interact. energy: 1.068 local terms energy: -120.459368 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -365.875931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.875931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.875931 (E_RNA) where: Base-Base interactions energy: -246.096 where: short stacking energy: -107.878 Base-Backbone interact. energy: 0.559 local terms energy: -120.339244 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -308.072103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.072103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.072103 (E_RNA) where: Base-Base interactions energy: -212.287 where: short stacking energy: -85.230 Base-Backbone interact. energy: 0.018 local terms energy: -95.803416 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -297.418171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.418171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.418171 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.044 local terms energy: -100.518376 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -119.236973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236973 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -40.530 Base-Backbone interact. energy: 0.858 local terms energy: -77.190917 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -120.025074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.025074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.025074 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -32.915 Base-Backbone interact. energy: 0.119 local terms energy: -67.810032 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: 0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -111.244373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.244373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.244373 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -45.575 Base-Backbone interact. energy: -1.124 local terms energy: -63.033356 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -394.491657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.491657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.491657 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.010 local terms energy: -130.626888 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -389.922230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.922230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.922230 (E_RNA) where: Base-Base interactions energy: -266.239 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.020 local terms energy: -123.663052 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -384.844764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.844764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.844764 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.088 local terms energy: -121.851675 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -13.654 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -377.063443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.063443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.063443 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -110.877 Base-Backbone interact. energy: 0.597 local terms energy: -120.535385 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -362.689584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.689584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.689584 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.003 local terms energy: -114.353237 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -300.070539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.070539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.070539 (E_RNA) where: Base-Base interactions energy: -202.568 where: short stacking energy: -79.098 Base-Backbone interact. energy: 0.992 local terms energy: -98.494678 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -256.102977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.102977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.102977 (E_RNA) where: Base-Base interactions energy: -159.762 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.403 local terms energy: -95.937759 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -13.516 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: 228 Temperature: 1.250000 Total energy: -116.362073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.362073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.362073 (E_RNA) where: Base-Base interactions energy: -43.891 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.442 local terms energy: -72.029150 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -119.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.155704 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -34.751 Base-Backbone interact. energy: 1.983 local terms energy: -61.992925 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -1.584 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -114.769996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.769996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.769996 (E_RNA) where: Base-Base interactions energy: -47.817 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.319 local terms energy: -66.634093 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: 2.082 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: 229 Temperature: 0.900000 Total energy: -394.056567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.056567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.056567 (E_RNA) where: Base-Base interactions energy: -272.164 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.900 local terms energy: -120.992479 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -391.881228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.881228 (E_RNA) where: Base-Base interactions energy: -262.536 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.292 local terms energy: -129.052797 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -372.350485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.350485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.350485 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.060 local terms energy: -116.695181 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -376.852113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.852113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.852113 (E_RNA) where: Base-Base interactions energy: -257.094 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.009 local terms energy: -119.748430 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -356.535501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.535501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.535501 (E_RNA) where: Base-Base interactions energy: -242.270 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.276 local terms energy: -113.989132 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -331.206759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.206759 (E_RNA) where: Base-Base interactions energy: -221.910 where: short stacking energy: -92.049 Base-Backbone interact. energy: -0.255 local terms energy: -109.041661 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -324.446503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.446503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.446503 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.569 local terms energy: -99.918570 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -129.108405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.108405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.108405 (E_RNA) where: Base-Base interactions energy: -57.668 where: short stacking energy: -31.810 Base-Backbone interact. energy: 2.985 local terms energy: -74.424753 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -125.011855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.011855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.011855 (E_RNA) where: Base-Base interactions energy: -68.267 where: short stacking energy: -35.184 Base-Backbone interact. energy: -0.447 local terms energy: -56.297060 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -12.453 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -106.884713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884713 (E_RNA) where: Base-Base interactions energy: -35.750 where: short stacking energy: -37.250 Base-Backbone interact. energy: -2.168 local terms energy: -68.965766 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 0.052 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -388.830357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.830357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.830357 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.014 local terms energy: -125.907845 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.833 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -395.601411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.601411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.601411 (E_RNA) where: Base-Base interactions energy: -265.077 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.182 local terms energy: -130.342994 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -36.075 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -370.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.031738 (E_RNA) where: Base-Base interactions energy: -251.711 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.058 local terms energy: -118.263384 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -365.018330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.018330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.018330 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.017 local terms energy: -123.863428 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -371.479433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.479433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.479433 (E_RNA) where: Base-Base interactions energy: -261.865 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.643 local terms energy: -108.972102 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -345.583417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.583417 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -102.162 Base-Backbone interact. energy: 0.895 local terms energy: -112.666695 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -335.184773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.184773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.184773 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.316 local terms energy: -101.280296 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -116.218254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218254 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -34.957 Base-Backbone interact. energy: 3.748 local terms energy: -75.889627 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -129.299747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.299747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.299747 (E_RNA) where: Base-Base interactions energy: -53.432 where: short stacking energy: -42.644 Base-Backbone interact. energy: -1.263 local terms energy: -74.605400 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -9.896 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -113.418985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.418985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.418985 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -33.428 Base-Backbone interact. energy: -0.284 local terms energy: -71.085236 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -386.851730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.851730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.851730 (E_RNA) where: Base-Base interactions energy: -257.529 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.097 local terms energy: -129.225198 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -389.973450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.973450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.973450 (E_RNA) where: Base-Base interactions energy: -266.484 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.009 local terms energy: -123.481038 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.013 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -373.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.051021 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.569 local terms energy: -114.838308 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.609 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -362.873182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.873182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.873182 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.004 local terms energy: -109.988110 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -13.858 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -358.547650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.547650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.547650 (E_RNA) where: Base-Base interactions energy: -237.734 where: short stacking energy: -103.858 Base-Backbone interact. energy: -0.160 local terms energy: -120.653471 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -321.494920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.494920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.494920 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -80.504 Base-Backbone interact. energy: -0.409 local terms energy: -93.044334 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -7.073 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -325.642337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642337 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -95.052 Base-Backbone interact. energy: -1.088 local terms energy: -104.749140 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -117.253202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.253202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.253202 (E_RNA) where: Base-Base interactions energy: -38.914 where: short stacking energy: -38.914 Base-Backbone interact. energy: -0.136 local terms energy: -78.203013 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -119.563879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.563879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.563879 (E_RNA) where: Base-Base interactions energy: -46.597 where: short stacking energy: -37.632 Base-Backbone interact. energy: -1.282 local terms energy: -71.685120 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -3.070 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: 231 Temperature: 1.350000 Total energy: -109.689375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.689375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.689375 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -36.296 Base-Backbone interact. energy: -1.150 local terms energy: -70.175936 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -388.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.615503 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.001 local terms energy: -125.492937 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -392.363680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363680 (E_RNA) where: Base-Base interactions energy: -264.199 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.101 local terms energy: -128.063615 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.046 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: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -376.139752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.139752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.139752 (E_RNA) where: Base-Base interactions energy: -253.515 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.801 local terms energy: -121.823040 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -20.452 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -371.859435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859435 (E_RNA) where: Base-Base interactions energy: -244.267 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.113 local terms energy: -127.479194 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -356.396496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.396496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.396496 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.019 local terms energy: -112.834896 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -30.954 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -323.490167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.490167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.490167 (E_RNA) where: Base-Base interactions energy: -226.452 where: short stacking energy: -92.257 Base-Backbone interact. energy: -0.130 local terms energy: -96.908380 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -285.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.876286 (E_RNA) where: Base-Base interactions energy: -194.904 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.294 local terms energy: -90.678164 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -119.081818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.081818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.081818 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.242 local terms energy: -68.197014 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: 0.050 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -104.517290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.517290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.517290 (E_RNA) where: Base-Base interactions energy: -38.833 where: short stacking energy: -25.966 Base-Backbone interact. energy: -0.398 local terms energy: -65.286390 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -121.775677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.775677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.775677 (E_RNA) where: Base-Base interactions energy: -50.986 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.316 local terms energy: -70.473895 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -391.376297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.376297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.376297 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -117.990 Base-Backbone interact. energy: 1.129 local terms energy: -127.859267 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -384.469904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469904 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.014 local terms energy: -115.678538 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -386.853319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853319 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.393 local terms energy: -124.163958 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -373.684333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.684333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.684333 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.009 local terms energy: -125.000766 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -32.293 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: 233 Temperature: 1.100000 Total energy: -359.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.470795 (E_RNA) where: Base-Base interactions energy: -245.256 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.157 local terms energy: -114.057738 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -33.984 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: 233 Temperature: 1.150000 Total energy: -319.433213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.433213 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -98.104 Base-Backbone interact. energy: -0.338 local terms energy: -111.372431 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -269.217898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.217898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.217898 (E_RNA) where: Base-Base interactions energy: -184.943 where: short stacking energy: -78.861 Base-Backbone interact. energy: -0.148 local terms energy: -84.126279 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -126.979367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.979367 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -38.804 Base-Backbone interact. energy: -0.266 local terms energy: -81.780780 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -108.731896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.731896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.731896 (E_RNA) where: Base-Base interactions energy: -34.749 where: short stacking energy: -35.118 Base-Backbone interact. energy: 0.757 local terms energy: -74.740409 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.111 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -109.312929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.312929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.312929 (E_RNA) where: Base-Base interactions energy: -45.764 where: short stacking energy: -21.497 Base-Backbone interact. energy: -0.731 local terms energy: -62.818168 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: 4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -399.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.471099 (E_RNA) where: Base-Base interactions energy: -274.656 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.589 local terms energy: -124.226828 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -374.918331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.918331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.918331 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.006 local terms energy: -117.933772 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -378.544280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.544280 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.177 local terms energy: -117.053990 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -33.681 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -361.634378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634378 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.024 local terms energy: -107.476056 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -336.961046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.961046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.961046 (E_RNA) where: Base-Base interactions energy: -225.581 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.727 local terms energy: -110.652639 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -340.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.224420 (E_RNA) where: Base-Base interactions energy: -222.300 where: short stacking energy: -96.559 Base-Backbone interact. energy: -1.072 local terms energy: -116.853036 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -269.128737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.128737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.128737 (E_RNA) where: Base-Base interactions energy: -169.670 where: short stacking energy: -70.743 Base-Backbone interact. energy: -1.663 local terms energy: -97.795650 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -118.620947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.620947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.620947 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -37.458 Base-Backbone interact. energy: 0.110 local terms energy: -78.812753 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -112.120113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.120113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.120113 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -27.266 Base-Backbone interact. energy: -1.155 local terms energy: -74.214832 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -3.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -106.143879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.143879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.143879 (E_RNA) where: Base-Base interactions energy: -41.933 where: short stacking energy: -41.933 Base-Backbone interact. energy: 1.028 local terms energy: -65.238714 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -406.490385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.490385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.490385 (E_RNA) where: Base-Base interactions energy: -270.868 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.198 local terms energy: -135.424119 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -39.867 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -380.802207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802207 (E_RNA) where: Base-Base interactions energy: -263.001 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.103 local terms energy: -117.698062 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -382.109895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.109895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.109895 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.004 local terms energy: -127.198907 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -369.293853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.293853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.293853 (E_RNA) where: Base-Base interactions energy: -248.242 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.007 local terms energy: -121.044237 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -314.705329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.705329 (E_RNA) where: Base-Base interactions energy: -205.803 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.242 local terms energy: -108.660752 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -335.484796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.484796 (E_RNA) where: Base-Base interactions energy: -214.000 where: short stacking energy: -96.479 Base-Backbone interact. energy: -0.002 local terms energy: -121.482580 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -33.329 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -281.625713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.625713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.625713 (E_RNA) where: Base-Base interactions energy: -187.558 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.748 local terms energy: -93.319225 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -115.648142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.648142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.648142 (E_RNA) where: Base-Base interactions energy: -42.549 where: short stacking energy: -40.704 Base-Backbone interact. energy: 0.285 local terms energy: -73.383458 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -128.229356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.229356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.229356 (E_RNA) where: Base-Base interactions energy: -50.797 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.276 local terms energy: -77.155797 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -112.164945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.164945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.164945 (E_RNA) where: Base-Base interactions energy: -40.081 where: short stacking energy: -40.081 Base-Backbone interact. energy: 0.631 local terms energy: -72.715187 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.515 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -398.290643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.290643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.290643 (E_RNA) where: Base-Base interactions energy: -269.643 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.002 local terms energy: -128.645308 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -380.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431379 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.017 local terms energy: -121.455635 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -378.374957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.374957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.374957 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.280 local terms energy: -129.626804 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -371.557487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.557487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.557487 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -115.108 Base-Backbone interact. energy: -2.159 local terms energy: -106.910629 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -341.116724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.116724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.116724 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.079 local terms energy: -108.672715 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -329.568751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.568751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.568751 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.290 local terms energy: -108.009005 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -26.187 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -283.670948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.670948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.670948 (E_RNA) where: Base-Base interactions energy: -189.077 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.514 local terms energy: -94.080249 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -115.271847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.271847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.271847 (E_RNA) where: Base-Base interactions energy: -33.472 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.375 local terms energy: -81.425150 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -138.778856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.778856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.778856 (E_RNA) where: Base-Base interactions energy: -59.134 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.116 local terms energy: -79.528950 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -9.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -97.680452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.680452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.680452 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -38.053 Base-Backbone interact. energy: 1.687 local terms energy: -58.577388 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -393.704287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704287 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.031 local terms energy: -130.658093 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -382.019019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.019019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019019 (E_RNA) where: Base-Base interactions energy: -256.882 where: short stacking energy: -114.670 Base-Backbone interact. energy: 0.281 local terms energy: -125.417182 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -384.116558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.116558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.116558 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.002 local terms energy: -123.226090 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -381.914472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914472 (E_RNA) where: Base-Base interactions energy: -258.977 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.874 local terms energy: -122.063348 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -34.907 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -356.809792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.809792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809792 (E_RNA) where: Base-Base interactions energy: -240.190 where: short stacking energy: -105.704 Base-Backbone interact. energy: -0.059 local terms energy: -116.560679 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.721 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -310.852000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.852000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.852000 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.278 local terms energy: -104.224080 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -19.568 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -272.511441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.511441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.511441 (E_RNA) where: Base-Base interactions energy: -182.652 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.450 local terms energy: -89.410063 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -18.375 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -118.685378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685378 (E_RNA) where: Base-Base interactions energy: -39.449 where: short stacking energy: -33.316 Base-Backbone interact. energy: 1.068 local terms energy: -80.304596 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -132.231273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.231273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.231273 (E_RNA) where: Base-Base interactions energy: -48.818 where: short stacking energy: -48.818 Base-Backbone interact. energy: -0.002 local terms energy: -83.411451 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -107.210586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.210586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.210586 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -36.925 Base-Backbone interact. energy: -0.126 local terms energy: -69.124021 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -392.153298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153298 (E_RNA) where: Base-Base interactions energy: -268.870 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.332 local terms energy: -122.951260 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -377.896097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.896097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.896097 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.002 local terms energy: -120.705007 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -33.254 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -386.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080605 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.723 local terms energy: -122.860573 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -370.195979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.195979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195979 (E_RNA) where: Base-Base interactions energy: -247.569 where: short stacking energy: -114.363 Base-Backbone interact. energy: -0.020 local terms energy: -122.607129 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -357.912598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.912598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.912598 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.870 local terms energy: -116.887263 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.687 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -316.194813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.194813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.194813 (E_RNA) where: Base-Base interactions energy: -204.398 where: short stacking energy: -93.952 Base-Backbone interact. energy: -0.244 local terms energy: -111.551991 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -28.105 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -313.842015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.842015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.842015 (E_RNA) where: Base-Base interactions energy: -214.881 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.154 local terms energy: -98.807299 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -116.811288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.811288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.811288 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -26.609 Base-Backbone interact. energy: -1.012 local terms energy: -71.481709 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: 5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -132.881215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.881215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.881215 (E_RNA) where: Base-Base interactions energy: -59.724 where: short stacking energy: -52.344 Base-Backbone interact. energy: -0.336 local terms energy: -72.820962 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: 1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -100.758804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.758804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.758804 (E_RNA) where: Base-Base interactions energy: -40.014 where: short stacking energy: -35.869 Base-Backbone interact. energy: 0.088 local terms energy: -60.833268 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -394.149491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.149491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.149491 (E_RNA) where: Base-Base interactions energy: -267.539 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.010 local terms energy: -126.600449 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -384.972494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.972494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.972494 (E_RNA) where: Base-Base interactions energy: -268.196 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.030 local terms energy: -116.746630 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -378.163862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163862 (E_RNA) where: Base-Base interactions energy: -255.757 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.016 local terms energy: -122.390555 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.403 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -367.544634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.544634 (E_RNA) where: Base-Base interactions energy: -256.735 where: short stacking energy: -109.986 Base-Backbone interact. energy: -0.211 local terms energy: -110.599145 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -363.018606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018606 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.058 local terms energy: -112.551043 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -323.330232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.330232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.330232 (E_RNA) where: Base-Base interactions energy: -226.088 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.241 local terms energy: -97.001136 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -322.441083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.441083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.441083 (E_RNA) where: Base-Base interactions energy: -220.061 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.381 local terms energy: -101.998491 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -117.547053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.547053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.547053 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -38.445 Base-Backbone interact. energy: -0.299 local terms energy: -63.074678 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -122.461867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.461867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.461867 (E_RNA) where: Base-Base interactions energy: -44.023 where: short stacking energy: -34.625 Base-Backbone interact. energy: 1.095 local terms energy: -79.533765 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -112.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372091 (E_RNA) where: Base-Base interactions energy: -44.872 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.170 local terms energy: -67.330925 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -403.158932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.158932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.158932 (E_RNA) where: Base-Base interactions energy: -271.645 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.006 local terms energy: -131.508062 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -388.009470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.009470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.009470 (E_RNA) where: Base-Base interactions energy: -267.482 where: short stacking energy: -119.939 Base-Backbone interact. energy: -1.833 local terms energy: -118.694953 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -379.719583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.719583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719583 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.018 local terms energy: -125.731473 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -373.675581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.675581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675581 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.577 local terms energy: -114.728156 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -355.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.944463 (E_RNA) where: Base-Base interactions energy: -244.546 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.003 local terms energy: -111.396102 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -329.425480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.425480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.425480 (E_RNA) where: Base-Base interactions energy: -224.236 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.635 local terms energy: -104.554242 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -27.710 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -324.261633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.261633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.261633 (E_RNA) where: Base-Base interactions energy: -218.762 where: short stacking energy: -93.076 Base-Backbone interact. energy: -0.675 local terms energy: -104.824508 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -152.056921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.056921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.056921 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.348 local terms energy: -76.435446 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -10.506 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: 240 Temperature: 1.300000 Total energy: -106.872770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.872770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.872770 (E_RNA) where: Base-Base interactions energy: -35.772 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.193 local terms energy: -70.908506 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: 4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -106.851920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851920 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -33.709 Base-Backbone interact. energy: -1.608 local terms energy: -64.791377 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -395.566523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.566523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.566523 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.041 local terms energy: -124.517393 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -386.838860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.838860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838860 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.023 local terms energy: -123.545844 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -374.100883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.100883 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.007 local terms energy: -126.117016 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -369.122873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.122873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.122873 (E_RNA) where: Base-Base interactions energy: -258.063 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.002 local terms energy: -111.058084 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -362.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.199284 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -109.819 Base-Backbone interact. energy: -0.005 local terms energy: -118.838895 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -10.817 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -333.077508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077508 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -81.233 Base-Backbone interact. energy: -1.023 local terms energy: -107.099156 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -27.572 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -323.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.484908 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -87.288 Base-Backbone interact. energy: 0.197 local terms energy: -109.573589 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -128.174062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.174062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.174062 (E_RNA) where: Base-Base interactions energy: -60.573 where: short stacking energy: -37.613 Base-Backbone interact. energy: 0.084 local terms energy: -67.685039 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -134.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.292607 (E_RNA) where: Base-Base interactions energy: -66.644 where: short stacking energy: -49.742 Base-Backbone interact. energy: 3.296 local terms energy: -70.944678 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -13.485 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -109.755498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.755498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.755498 (E_RNA) where: Base-Base interactions energy: -32.145 where: short stacking energy: -30.313 Base-Backbone interact. energy: -1.692 local terms energy: -75.918039 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -387.289838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.289838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.289838 (E_RNA) where: Base-Base interactions energy: -254.270 where: short stacking energy: -117.008 Base-Backbone interact. energy: -2.348 local terms energy: -130.671969 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.680 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -392.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196064 (E_RNA) where: Base-Base interactions energy: -264.348 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.603 local terms energy: -127.244265 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -381.055523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.055523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.055523 (E_RNA) where: Base-Base interactions energy: -253.589 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.001 local terms energy: -127.465609 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -368.039607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.039607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.039607 (E_RNA) where: Base-Base interactions energy: -245.981 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.002 local terms energy: -122.056225 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -18.783 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: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -345.376309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.376309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.376309 (E_RNA) where: Base-Base interactions energy: -243.055 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.185 local terms energy: -102.136888 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -325.410353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.410353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.410353 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.347 local terms energy: -101.641800 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -325.295427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.295427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.295427 (E_RNA) where: Base-Base interactions energy: -219.711 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.302 local terms energy: -105.283213 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -17.271 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -124.979572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.979572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.979572 (E_RNA) where: Base-Base interactions energy: -46.633 where: short stacking energy: -32.690 Base-Backbone interact. energy: 0.361 local terms energy: -78.707389 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -7.156 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -113.581038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.581038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.581038 (E_RNA) where: Base-Base interactions energy: -46.136 where: short stacking energy: -31.695 Base-Backbone interact. energy: -0.834 local terms energy: -66.611369 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -111.481479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481479 (E_RNA) where: Base-Base interactions energy: -33.414 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.387 local terms energy: -77.681388 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -15.807 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -379.110103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.110103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.110103 (E_RNA) where: Base-Base interactions energy: -261.655 where: short stacking energy: -118.458 Base-Backbone interact. energy: -0.028 local terms energy: -117.427277 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -29.744 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -385.366036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.366036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.366036 (E_RNA) where: Base-Base interactions energy: -264.040 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.014 local terms energy: -121.311930 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -379.747141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.747141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747141 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.693 local terms energy: -120.054315 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -369.990045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.990045 (E_RNA) where: Base-Base interactions energy: -245.841 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.016 local terms energy: -124.133214 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -18.531 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -350.724685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.724685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.724685 (E_RNA) where: Base-Base interactions energy: -235.399 where: short stacking energy: -94.795 Base-Backbone interact. energy: -0.694 local terms energy: -114.631447 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.402 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -326.098253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.098253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.098253 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -96.773 Base-Backbone interact. energy: -0.223 local terms energy: -104.076219 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -27.368 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -311.924320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.924320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.924320 (E_RNA) where: Base-Base interactions energy: -212.502 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.219 local terms energy: -99.202807 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -115.863712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.863712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.863712 (E_RNA) where: Base-Base interactions energy: -43.819 where: short stacking energy: -23.935 Base-Backbone interact. energy: -0.296 local terms energy: -71.748987 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: 0.970 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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -119.125667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.125667 (E_RNA) where: Base-Base interactions energy: -40.576 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.263 local terms energy: -78.286948 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -104.693974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693974 (E_RNA) where: Base-Base interactions energy: -38.409 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.551 local terms energy: -65.733565 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -384.525123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.525123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.525123 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -115.695 Base-Backbone interact. energy: -1.120 local terms energy: -120.674463 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -378.754537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754537 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.155 local terms energy: -117.250745 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -373.040520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.040520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.040520 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -110.904 Base-Backbone interact. energy: -0.002 local terms energy: -124.082311 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.441 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -348.170138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.170138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.170138 (E_RNA) where: Base-Base interactions energy: -234.455 where: short stacking energy: -95.222 Base-Backbone interact. energy: 2.783 local terms energy: -116.497357 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -33.251 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: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -336.711887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.711887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.711887 (E_RNA) where: Base-Base interactions energy: -238.312 where: short stacking energy: -91.048 Base-Backbone interact. energy: -1.179 local terms energy: -97.221625 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -306.736381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.736381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.736381 (E_RNA) where: Base-Base interactions energy: -203.428 where: short stacking energy: -89.066 Base-Backbone interact. energy: -0.620 local terms energy: -102.688624 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -24.439 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: 244 Temperature: 1.200000 Total energy: -291.693192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.693192 (E_RNA) where: Base-Base interactions energy: -198.216 where: short stacking energy: -85.351 Base-Backbone interact. energy: 0.221 local terms energy: -93.698518 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -22.387 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -137.414920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.414920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.414920 (E_RNA) where: Base-Base interactions energy: -63.631 where: short stacking energy: -54.315 Base-Backbone interact. energy: -1.758 local terms energy: -72.025495 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -108.302796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.302796 (E_RNA) where: Base-Base interactions energy: -37.437 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.265 local terms energy: -70.601030 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -4.622 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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -109.004503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.004503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.004503 (E_RNA) where: Base-Base interactions energy: -39.529 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.302 local terms energy: -69.173436 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -391.557533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.557533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.557533 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.589 local terms energy: -122.963188 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -386.045659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.045659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.045659 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.597 local terms energy: -127.920525 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.490 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: 245 Temperature: 1.000000 Total energy: -377.883678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.883678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.883678 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -111.580 Base-Backbone interact. energy: -0.431 local terms energy: -125.973951 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -377.740912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.740912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.740912 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.444 local terms energy: -122.634823 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -357.559565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.559565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.559565 (E_RNA) where: Base-Base interactions energy: -243.425 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.001 local terms energy: -114.133404 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.587 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -306.065214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.065214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.065214 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -81.073 Base-Backbone interact. energy: -0.213 local terms energy: -97.203865 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -24.472 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -300.581209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.581209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.581209 (E_RNA) where: Base-Base interactions energy: -196.195 where: short stacking energy: -95.445 Base-Backbone interact. energy: -0.002 local terms energy: -104.384236 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -133.014884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.014884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.014884 (E_RNA) where: Base-Base interactions energy: -50.204 where: short stacking energy: -47.027 Base-Backbone interact. energy: -0.196 local terms energy: -82.615059 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -113.820075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.820075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.820075 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.085 local terms energy: -72.602359 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -122.411545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.411545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.411545 (E_RNA) where: Base-Base interactions energy: -49.287 where: short stacking energy: -45.493 Base-Backbone interact. energy: 0.222 local terms energy: -73.346426 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -385.002914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.002914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.002914 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -117.024 Base-Backbone interact. energy: 0.458 local terms energy: -127.512915 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.931 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -374.097341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097341 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.011 local terms energy: -120.513676 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -377.089864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.089864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.089864 (E_RNA) where: Base-Base interactions energy: -256.154 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.452 local terms energy: -120.484121 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -369.015014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.015014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.015014 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.007 local terms energy: -118.741371 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -341.749164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.749164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.749164 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -107.375 Base-Backbone interact. energy: -0.006 local terms energy: -108.399041 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -323.063844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.063844 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -89.175 Base-Backbone interact. energy: -0.725 local terms energy: -100.651684 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -22.821 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -312.099655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.099655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.099655 (E_RNA) where: Base-Base interactions energy: -210.024 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.117 local terms energy: -101.959159 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -22.440 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -117.506891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.506891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.506891 (E_RNA) where: Base-Base interactions energy: -45.239 where: short stacking energy: -43.783 Base-Backbone interact. energy: 1.089 local terms energy: -73.356737 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -121.007156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.007156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.007156 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -33.036 Base-Backbone interact. energy: 2.286 local terms energy: -79.142123 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -120.335472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335472 (E_RNA) where: Base-Base interactions energy: -44.614 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.285 local terms energy: -75.436935 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -388.704170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.704170 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.249 local terms energy: -128.685401 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -37.861 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -388.270116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.270116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.270116 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.003 local terms energy: -121.080243 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -376.034000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.034000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.034000 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.447 local terms energy: -117.437072 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -365.895644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.895644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.895644 (E_RNA) where: Base-Base interactions energy: -246.475 where: short stacking energy: -105.417 Base-Backbone interact. energy: -0.180 local terms energy: -119.239712 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.230 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -360.942595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.942595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.942595 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.023 local terms energy: -116.079112 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -320.120150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.120150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120150 (E_RNA) where: Base-Base interactions energy: -222.659 where: short stacking energy: -97.778 Base-Backbone interact. energy: 1.034 local terms energy: -98.495791 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -300.051475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.051475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.051475 (E_RNA) where: Base-Base interactions energy: -205.148 where: short stacking energy: -86.341 Base-Backbone interact. energy: -0.193 local terms energy: -94.710301 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -115.907521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.907521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.907521 (E_RNA) where: Base-Base interactions energy: -37.217 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.503 local terms energy: -78.187631 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -1.315 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: 247 Temperature: 1.300000 Total energy: -106.948038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.948038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.948038 (E_RNA) where: Base-Base interactions energy: -38.100 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.092 local terms energy: -68.756341 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -109.839871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.839871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.839871 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -37.576 Base-Backbone interact. energy: -0.585 local terms energy: -65.372575 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -406.878571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.878571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.878571 (E_RNA) where: Base-Base interactions energy: -281.038 where: short stacking energy: -127.147 Base-Backbone interact. energy: -0.497 local terms energy: -125.343622 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -386.238455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238455 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.238 local terms energy: -121.413226 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 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: -253.876 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.077 local terms energy: -120.769206 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -366.553373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.553373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.553373 (E_RNA) where: Base-Base interactions energy: -241.534 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.577 local terms energy: -124.443206 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -19.879 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -358.917857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.917857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.917857 (E_RNA) where: Base-Base interactions energy: -256.013 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.012 local terms energy: -102.893164 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -319.011519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.011519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.011519 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -86.326 Base-Backbone interact. energy: -0.409 local terms energy: -105.109734 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -29.150 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -303.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.124693 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.302 local terms energy: -99.811594 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -104.121246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.121246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.121246 (E_RNA) where: Base-Base interactions energy: -37.574 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.332 local terms energy: -66.215719 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -111.274455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.274455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.274455 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -29.161 Base-Backbone interact. energy: 0.075 local terms energy: -72.135401 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -110.456317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.456317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.456317 (E_RNA) where: Base-Base interactions energy: -34.742 where: short stacking energy: -31.537 Base-Backbone interact. energy: -0.136 local terms energy: -75.578376 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.308 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: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -386.774974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.774974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.774974 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -122.481 Base-Backbone interact. energy: -0.197 local terms energy: -119.090798 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -21.135 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -389.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.123094 (E_RNA) where: Base-Base interactions energy: -261.020 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.156 local terms energy: -127.947357 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -372.625311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.625311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.625311 (E_RNA) where: Base-Base interactions energy: -244.406 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.473 local terms energy: -127.746629 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -368.749470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749470 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.281 local terms energy: -121.882261 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -369.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.023291 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.087 local terms energy: -115.045250 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -342.748212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.748212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.748212 (E_RNA) where: Base-Base interactions energy: -235.793 where: short stacking energy: -92.203 Base-Backbone interact. energy: 0.183 local terms energy: -107.138294 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -321.664255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.664255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.664255 (E_RNA) where: Base-Base interactions energy: -217.992 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.070 local terms energy: -103.601808 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -121.320027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.320027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.320027 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -25.585 Base-Backbone interact. energy: -0.109 local terms energy: -61.659501 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -117.727066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.727066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.727066 (E_RNA) where: Base-Base interactions energy: -51.684 where: short stacking energy: -33.666 Base-Backbone interact. energy: -0.294 local terms energy: -65.749622 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -111.548551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.548551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.548551 (E_RNA) where: Base-Base interactions energy: -47.095 where: short stacking energy: -22.747 Base-Backbone interact. energy: -0.313 local terms energy: -64.141045 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: 6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -396.894795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.894795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.894795 (E_RNA) where: Base-Base interactions energy: -270.394 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.140 local terms energy: -126.360276 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.223 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -385.096036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.096036 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.283 local terms energy: -124.934463 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -371.497083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.497083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.497083 (E_RNA) where: Base-Base interactions energy: -250.021 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.006 local terms energy: -121.470186 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -368.055737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055737 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.992 local terms energy: -117.322724 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -359.476313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.476313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.476313 (E_RNA) where: Base-Base interactions energy: -241.583 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.132 local terms energy: -117.761765 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -328.031986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.031986 (E_RNA) where: Base-Base interactions energy: -221.254 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.059 local terms energy: -106.718468 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.682 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -326.603191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.603191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.603191 (E_RNA) where: Base-Base interactions energy: -228.748 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.238 local terms energy: -97.618044 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -120.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.418966 (E_RNA) where: Base-Base interactions energy: -40.677 where: short stacking energy: -40.677 Base-Backbone interact. energy: -0.051 local terms energy: -79.690425 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -117.568666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.568666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.568666 (E_RNA) where: Base-Base interactions energy: -42.025 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.156 local terms energy: -75.387495 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -110.149757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.149757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.149757 (E_RNA) where: Base-Base interactions energy: -35.639 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.169 local terms energy: -74.342333 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -390.602609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.602609 (E_RNA) where: Base-Base interactions energy: -268.264 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.131 local terms energy: -122.207395 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.212 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -391.237173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.237173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.237173 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.010 local terms energy: -123.392167 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -380.733853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.733853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733853 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.008 local terms energy: -119.319433 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -34.509 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -372.239613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.239613 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.605 local terms energy: -117.975522 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -360.717154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.717154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.717154 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.163 local terms energy: -110.487481 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -30.430 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -319.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.246289 (E_RNA) where: Base-Base interactions energy: -214.352 where: short stacking energy: -92.062 Base-Backbone interact. energy: -0.013 local terms energy: -104.881279 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -311.605899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.605899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605899 (E_RNA) where: Base-Base interactions energy: -216.205 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.643 local terms energy: -94.757426 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -124.476916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.476916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.476916 (E_RNA) where: Base-Base interactions energy: -43.499 where: short stacking energy: -32.661 Base-Backbone interact. energy: 1.043 local terms energy: -82.021675 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -119.560227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560227 (E_RNA) where: Base-Base interactions energy: -46.577 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.433 local terms energy: -72.549872 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -120.098118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.098118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.098118 (E_RNA) where: Base-Base interactions energy: -41.939 where: short stacking energy: -41.939 Base-Backbone interact. energy: -0.004 local terms energy: -78.154773 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -400.955986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.955986 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.257 local terms energy: -126.549148 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -21.154 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -376.805769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.805769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.805769 (E_RNA) where: Base-Base interactions energy: -260.776 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.639 local terms energy: -115.391082 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -12.065 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -378.362933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.362933 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.627 local terms energy: -121.685316 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.965 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -383.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.898279 (E_RNA) where: Base-Base interactions energy: -261.050 where: short stacking energy: -115.039 Base-Backbone interact. energy: -1.194 local terms energy: -121.654215 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.669 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -363.321444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.321444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.321444 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.310 local terms energy: -122.361607 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.825 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -310.539782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539782 (E_RNA) where: Base-Base interactions energy: -211.307 where: short stacking energy: -87.826 Base-Backbone interact. energy: -0.755 local terms energy: -98.477584 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -23.123 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -318.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.818325 (E_RNA) where: Base-Base interactions energy: -217.903 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.959 local terms energy: -99.955618 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -147.823259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.823259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.823259 (E_RNA) where: Base-Base interactions energy: -85.536 where: short stacking energy: -42.920 Base-Backbone interact. energy: 0.957 local terms energy: -63.243661 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -119.369101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.369101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.369101 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.340 local terms energy: -72.605555 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -2.470 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: 252 Temperature: 1.350000 Total energy: -116.417847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.417847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.417847 (E_RNA) where: Base-Base interactions energy: -40.568 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.258 local terms energy: -75.592163 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -382.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.876866 (E_RNA) where: Base-Base interactions energy: -254.015 where: short stacking energy: -113.787 Base-Backbone interact. energy: -1.231 local terms energy: -127.630316 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.964 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -387.632910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.632910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632910 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -118.480 Base-Backbone interact. energy: -0.004 local terms energy: -127.881303 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -371.723596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.723596 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.744 local terms energy: -116.298279 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -366.928532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928532 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.483 local terms energy: -114.009049 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -35.216 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -364.422818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.422818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.422818 (E_RNA) where: Base-Base interactions energy: -250.651 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.058 local terms energy: -113.713988 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -319.260456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.260456 (E_RNA) where: Base-Base interactions energy: -206.177 where: short stacking energy: -94.091 Base-Backbone interact. energy: -0.712 local terms energy: -112.370897 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.245 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -311.357668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.357668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.357668 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.241 local terms energy: -104.217880 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -26.585 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: 253 Temperature: 1.250000 Total energy: -130.271451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.271451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.271451 (E_RNA) where: Base-Base interactions energy: -55.603 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.864 local terms energy: -73.804359 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -6.391 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: 253 Temperature: 1.300000 Total energy: -120.013560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.013560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.013560 (E_RNA) where: Base-Base interactions energy: -43.014 where: short stacking energy: -43.014 Base-Backbone interact. energy: 1.064 local terms energy: -78.063789 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -104.143235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.143235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.143235 (E_RNA) where: Base-Base interactions energy: -28.348 where: short stacking energy: -23.769 Base-Backbone interact. energy: 1.056 local terms energy: -76.851965 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -397.947201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.947201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.947201 (E_RNA) where: Base-Base interactions energy: -273.081 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.159 local terms energy: -124.707260 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.099 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -387.386576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.386576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.386576 (E_RNA) where: Base-Base interactions energy: -271.924 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.066 local terms energy: -115.396744 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -371.819603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.819603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.819603 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -112.516 Base-Backbone interact. energy: -1.116 local terms energy: -121.386537 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -383.703989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.703989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.703989 (E_RNA) where: Base-Base interactions energy: -259.924 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.322 local terms energy: -123.457923 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -329.363234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.363234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.363234 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.104 local terms energy: -100.597482 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -348.205339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.205339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.205339 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -103.414 Base-Backbone interact. energy: -0.669 local terms energy: -118.002724 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.269 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -310.621473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.621473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.621473 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -84.366 Base-Backbone interact. energy: 0.521 local terms energy: -98.294040 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -129.175917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.175917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.175917 (E_RNA) where: Base-Base interactions energy: -48.120 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.619 local terms energy: -80.436519 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -8.645 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -116.260532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.260532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.260532 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -41.477 Base-Backbone interact. energy: -0.218 local terms energy: -74.735962 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -110.125545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.125545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.125545 (E_RNA) where: Base-Base interactions energy: -43.130 where: short stacking energy: -23.591 Base-Backbone interact. energy: -1.089 local terms energy: -65.906892 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -391.015895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015895 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.618 local terms energy: -128.693938 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -390.405091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.405091 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.016 local terms energy: -129.741245 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -383.556209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.556209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.556209 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.941 local terms energy: -129.219073 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -377.378656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.378656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.378656 (E_RNA) where: Base-Base interactions energy: -258.533 where: short stacking energy: -116.584 Base-Backbone interact. energy: 0.099 local terms energy: -118.944970 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -330.688977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.688977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.688977 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -96.882 Base-Backbone interact. energy: -0.390 local terms energy: -102.474393 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.893 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: 255 Temperature: 1.150000 Total energy: -313.590661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590661 (E_RNA) where: Base-Base interactions energy: -212.642 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.150 local terms energy: -100.798473 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -337.171980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.171980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.171980 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.189 local terms energy: -105.354992 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -30.634 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -133.705228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.705228 (E_RNA) where: Base-Base interactions energy: -49.729 where: short stacking energy: -36.867 Base-Backbone interact. energy: 0.300 local terms energy: -84.275968 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -5.345 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -118.704684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.704684 (E_RNA) where: Base-Base interactions energy: -45.311 where: short stacking energy: -24.317 Base-Backbone interact. energy: 0.756 local terms energy: -74.149682 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -120.495070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.495070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.495070 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.132 local terms energy: -81.236411 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -11.721 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -397.517123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.517123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.517123 (E_RNA) where: Base-Base interactions energy: -272.604 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.004 local terms energy: -124.908669 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -392.888842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.888842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888842 (E_RNA) where: Base-Base interactions energy: -267.477 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.293 local terms energy: -125.118421 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -368.436784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.436784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.436784 (E_RNA) where: Base-Base interactions energy: -254.191 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.012 local terms energy: -114.234048 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.928 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -361.474296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.474296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.474296 (E_RNA) where: Base-Base interactions energy: -244.223 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.769 local terms energy: -116.482076 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -29.427 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: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -333.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.516763 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.264 local terms energy: -99.219882 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -27.202 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: 256 Temperature: 1.150000 Total energy: -325.492972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492972 (E_RNA) where: Base-Base interactions energy: -225.118 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.870 local terms energy: -99.504323 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -340.254613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254613 (E_RNA) where: Base-Base interactions energy: -226.760 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.189 local terms energy: -113.305196 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -131.947948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.947948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.947948 (E_RNA) where: Base-Base interactions energy: -46.259 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.176 local terms energy: -85.513239 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -106.494585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494585 (E_RNA) where: Base-Base interactions energy: -31.483 where: short stacking energy: -28.464 Base-Backbone interact. energy: -0.817 local terms energy: -74.194668 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -120.492827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.492827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.492827 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.943 local terms energy: -71.411594 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -7.341 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: 257 Temperature: 0.900000 Total energy: -390.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.594711 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.047 local terms energy: -124.654139 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -386.779642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.779642 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.055 local terms energy: -121.668281 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -358.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175046 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.554 local terms energy: -108.358009 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -34.461 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -359.405985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.405985 (E_RNA) where: Base-Base interactions energy: -243.926 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.064 local terms energy: -115.416064 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -333.849964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849964 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -95.660 Base-Backbone interact. energy: -2.253 local terms energy: -105.809824 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -25.615 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -349.160657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.160657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.160657 (E_RNA) where: Base-Base interactions energy: -238.450 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.394 local terms energy: -110.316164 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.498 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -298.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.854185 (E_RNA) where: Base-Base interactions energy: -200.004 where: short stacking energy: -80.246 Base-Backbone interact. energy: -1.000 local terms energy: -97.849643 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.090 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -123.005467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.005467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.005467 (E_RNA) where: Base-Base interactions energy: -47.316 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.351 local terms energy: -75.338435 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -126.694922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.694922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.694922 (E_RNA) where: Base-Base interactions energy: -54.945 where: short stacking energy: -25.196 Base-Backbone interact. energy: -1.038 local terms energy: -70.712567 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -12.049 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -111.910240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.910240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.910240 (E_RNA) where: Base-Base interactions energy: -33.299 where: short stacking energy: -33.799 Base-Backbone interact. energy: -0.025 local terms energy: -78.586554 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.439 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: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -399.626808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.626808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.626808 (E_RNA) where: Base-Base interactions energy: -269.131 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.071 local terms energy: -130.424702 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -39.271 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: 258 Temperature: 0.950000 Total energy: -383.376640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.376640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376640 (E_RNA) where: Base-Base interactions energy: -256.774 where: short stacking energy: -115.724 Base-Backbone interact. energy: -1.328 local terms energy: -125.275206 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -378.514811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.514811 (E_RNA) where: Base-Base interactions energy: -257.670 where: short stacking energy: -112.882 Base-Backbone interact. energy: -0.124 local terms energy: -120.721257 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -18.644 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: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -360.250038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.250038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.250038 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.068 local terms energy: -116.005536 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -349.783387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.783387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.783387 (E_RNA) where: Base-Base interactions energy: -240.027 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.436 local terms energy: -109.319735 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -29.400 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -340.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.873368 (E_RNA) where: Base-Base interactions energy: -232.346 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.027 local terms energy: -108.500234 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -28.308 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -288.097473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.097473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.097473 (E_RNA) where: Base-Base interactions energy: -189.006 where: short stacking energy: -77.952 Base-Backbone interact. energy: 0.224 local terms energy: -99.315343 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -120.868546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.868546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.868546 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -40.596 Base-Backbone interact. energy: 3.496 local terms energy: -75.131620 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -122.007529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.007529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.007529 (E_RNA) where: Base-Base interactions energy: -45.718 where: short stacking energy: -36.840 Base-Backbone interact. energy: -0.393 local terms energy: -75.896179 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.179 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -108.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797003 (E_RNA) where: Base-Base interactions energy: -41.088 where: short stacking energy: -39.263 Base-Backbone interact. energy: 0.138 local terms energy: -67.846383 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: 5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -392.995816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.995816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.995816 (E_RNA) where: Base-Base interactions energy: -264.837 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.100 local terms energy: -128.059053 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -383.234559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.234559 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.159 local terms energy: -119.023576 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -37.431 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: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -383.562801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562801 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.092 local terms energy: -120.101587 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -362.319727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.319727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319727 (E_RNA) where: Base-Base interactions energy: -240.153 where: short stacking energy: -102.188 Base-Backbone interact. energy: -0.152 local terms energy: -122.014230 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -356.577749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.577749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.577749 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.496 local terms energy: -111.870281 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -323.012110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.012110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.012110 (E_RNA) where: Base-Base interactions energy: -224.777 where: short stacking energy: -83.742 Base-Backbone interact. energy: -0.449 local terms energy: -97.786453 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -303.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.616290 (E_RNA) where: Base-Base interactions energy: -204.867 where: short stacking energy: -81.791 Base-Backbone interact. energy: -1.170 local terms energy: -97.579267 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -19.651 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -128.168986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.168986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.168986 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -41.628 Base-Backbone interact. energy: -0.217 local terms energy: -79.362147 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -10.199 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -107.500043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.500043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500043 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -25.409 Base-Backbone interact. energy: -0.443 local terms energy: -78.933289 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -100.940705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.940705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.940705 (E_RNA) where: Base-Base interactions energy: -33.860 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.658 local terms energy: -66.422367 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -391.374807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.374807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.374807 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -118.964 Base-Backbone interact. energy: -0.641 local terms energy: -128.073966 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -384.723449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.723449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.723449 (E_RNA) where: Base-Base interactions energy: -274.823 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.241 local terms energy: -109.659287 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -378.740987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.740987 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.035 local terms energy: -122.451780 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -366.524958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.524958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524958 (E_RNA) where: Base-Base interactions energy: -248.617 where: short stacking energy: -112.612 Base-Backbone interact. energy: -0.001 local terms energy: -117.906780 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -359.911385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911385 (E_RNA) where: Base-Base interactions energy: -244.946 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.041 local terms energy: -114.924341 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -35.083 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: 260 Temperature: 1.150000 Total energy: -347.600164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600164 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.233 local terms energy: -113.096773 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -29.062 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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -294.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.098026 (E_RNA) where: Base-Base interactions energy: -199.441 where: short stacking energy: -76.667 Base-Backbone interact. energy: 0.222 local terms energy: -94.879479 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -12.645 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -116.979845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.979845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.979845 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -25.100 Base-Backbone interact. energy: 0.632 local terms energy: -69.652983 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -2.170 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -120.687272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.687272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.687272 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -34.594 Base-Backbone interact. energy: 0.293 local terms energy: -77.172486 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -100.491922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.491922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.491922 (E_RNA) where: Base-Base interactions energy: -37.358 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.979 local terms energy: -62.155728 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: 4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -380.621505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.621505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.621505 (E_RNA) where: Base-Base interactions energy: -254.088 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.015 local terms energy: -126.518551 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -392.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.180282 (E_RNA) where: Base-Base interactions energy: -269.691 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.019 local terms energy: -122.470817 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -370.421006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.421006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.421006 (E_RNA) where: Base-Base interactions energy: -249.789 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.000 local terms energy: -120.632056 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -375.790097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.790097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.790097 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.011 local terms energy: -117.782129 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -366.569752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.569752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.569752 (E_RNA) where: Base-Base interactions energy: -248.801 where: short stacking energy: -101.624 Base-Backbone interact. energy: -1.317 local terms energy: -116.451120 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -326.041905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.041905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.041905 (E_RNA) where: Base-Base interactions energy: -227.710 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.072 local terms energy: -98.259423 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -311.243177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.243177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.243177 (E_RNA) where: Base-Base interactions energy: -213.399 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.694 local terms energy: -97.149853 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -23.044 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: 261 Temperature: 1.250000 Total energy: -117.267266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.267266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.267266 (E_RNA) where: Base-Base interactions energy: -43.542 where: short stacking energy: -41.312 Base-Backbone interact. energy: -0.232 local terms energy: -73.492899 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -124.876882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876882 (E_RNA) where: Base-Base interactions energy: -61.908 where: short stacking energy: -38.610 Base-Backbone interact. energy: 0.831 local terms energy: -63.799359 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: 3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -111.512667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.512667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.512667 (E_RNA) where: Base-Base interactions energy: -46.932 where: short stacking energy: -33.569 Base-Backbone interact. energy: 0.407 local terms energy: -64.986966 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -388.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271777 (E_RNA) where: Base-Base interactions energy: -265.998 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.014 local terms energy: -122.259738 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -390.779409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.779409 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.004 local terms energy: -124.620676 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -370.703050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703050 (E_RNA) where: Base-Base interactions energy: -247.658 where: short stacking energy: -101.609 Base-Backbone interact. energy: -0.001 local terms energy: -123.044389 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -371.169628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.169628 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -112.048 Base-Backbone interact. energy: -0.014 local terms energy: -114.218151 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -35.477 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: 262 Temperature: 1.100000 Total energy: -333.196884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.196884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196884 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -101.252 Base-Backbone interact. energy: -0.128 local terms energy: -110.612331 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -353.983072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.983072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.983072 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.118 local terms energy: -115.441649 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -37.844 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -310.170808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.170808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.170808 (E_RNA) where: Base-Base interactions energy: -209.987 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.149 local terms energy: -100.034442 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -121.499088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.499088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.499088 (E_RNA) where: Base-Base interactions energy: -44.508 where: short stacking energy: -37.259 Base-Backbone interact. energy: -0.371 local terms energy: -76.619988 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -125.614171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.614171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.614171 (E_RNA) where: Base-Base interactions energy: -60.465 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.538 local terms energy: -64.611520 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -1.776 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: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -117.128712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.128712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.128712 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -42.764 Base-Backbone interact. energy: -0.054 local terms energy: -72.201291 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -6.546 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: 263 Temperature: 0.900000 Total energy: -398.364062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.364062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.364062 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -120.469 Base-Backbone interact. energy: -1.449 local terms energy: -130.247653 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.416 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -377.334691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.334691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.334691 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.294 local terms energy: -126.919034 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -382.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.758383 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.095 local terms energy: -125.485945 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -365.129320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.129320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.129320 (E_RNA) where: Base-Base interactions energy: -250.545 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.729 local terms energy: -113.854765 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -37.916 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -338.263865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.263865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.263865 (E_RNA) where: Base-Base interactions energy: -234.993 where: short stacking energy: -93.662 Base-Backbone interact. energy: -0.148 local terms energy: -103.123058 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -341.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.549491 (E_RNA) where: Base-Base interactions energy: -225.938 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.090 local terms energy: -115.521078 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -32.852 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -297.761483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.761483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.761483 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -77.394 Base-Backbone interact. energy: -0.158 local terms energy: -98.378051 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -121.319584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.319584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.319584 (E_RNA) where: Base-Base interactions energy: -45.823 where: short stacking energy: -41.818 Base-Backbone interact. energy: 0.299 local terms energy: -75.796125 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -5.947 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -110.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.504547 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -41.395 Base-Backbone interact. energy: -0.259 local terms energy: -68.850541 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -2.160 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -117.560665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.560665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.560665 (E_RNA) where: Base-Base interactions energy: -46.912 where: short stacking energy: -39.224 Base-Backbone interact. energy: 0.543 local terms energy: -71.191229 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -397.500956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.500956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500956 (E_RNA) where: Base-Base interactions energy: -268.675 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.007 local terms energy: -128.819086 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -39.706 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -373.770305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.770305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.770305 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.018 local terms energy: -114.005329 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -384.170206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.170206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.170206 (E_RNA) where: Base-Base interactions energy: -263.112 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.567 local terms energy: -120.491248 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -14.038 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -361.878384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.878384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.878384 (E_RNA) where: Base-Base interactions energy: -241.410 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.326 local terms energy: -120.141915 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -372.651948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.651948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.651948 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.001 local terms energy: -112.957473 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.285 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -335.193486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.193486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.193486 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -89.385 Base-Backbone interact. energy: 1.638 local terms energy: -107.780834 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -300.689094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.689094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689094 (E_RNA) where: Base-Base interactions energy: -203.314 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.160 local terms energy: -97.214629 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -137.719756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.719756 (E_RNA) where: Base-Base interactions energy: -60.563 where: short stacking energy: -42.412 Base-Backbone interact. energy: -0.683 local terms energy: -76.473981 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 1.815 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -119.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.621013 (E_RNA) where: Base-Base interactions energy: -49.156 where: short stacking energy: -45.859 Base-Backbone interact. energy: -0.338 local terms energy: -70.126721 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -99.558745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.558745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.558745 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.514 local terms energy: -55.090840 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: 2.582 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -391.086397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.086397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086397 (E_RNA) where: Base-Base interactions energy: -269.368 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.007 local terms energy: -121.711541 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -38.634 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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -389.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.557677 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.003 local terms energy: -122.069882 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -386.656116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656116 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.293 local terms energy: -122.028757 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -368.883966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.883966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.883966 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.134 local terms energy: -116.595934 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.550 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -363.677140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.677140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.677140 (E_RNA) where: Base-Base interactions energy: -249.916 where: short stacking energy: -105.859 Base-Backbone interact. energy: 0.535 local terms energy: -114.296490 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -31.943 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -315.916984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.916984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.916984 (E_RNA) where: Base-Base interactions energy: -209.724 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.306 local terms energy: -105.886702 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -318.763433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.763433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.763433 (E_RNA) where: Base-Base interactions energy: -212.657 where: short stacking energy: -78.548 Base-Backbone interact. energy: 0.022 local terms energy: -106.128168 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -127.558873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.558873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.558873 (E_RNA) where: Base-Base interactions energy: -44.189 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.027 local terms energy: -83.342382 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -9.178 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: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -138.234631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.234631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.234631 (E_RNA) where: Base-Base interactions energy: -69.736 where: short stacking energy: -45.268 Base-Backbone interact. energy: -0.352 local terms energy: -68.146865 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -112.312021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.312021 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -35.995 Base-Backbone interact. energy: -0.250 local terms energy: -70.351297 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -398.322763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.322763 (E_RNA) where: Base-Base interactions energy: -268.208 where: short stacking energy: -117.375 Base-Backbone interact. energy: 0.815 local terms energy: -130.929258 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -387.649798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.649798 (E_RNA) where: Base-Base interactions energy: -262.955 where: short stacking energy: -115.994 Base-Backbone interact. energy: -0.336 local terms energy: -124.359009 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -371.148010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.148010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.148010 (E_RNA) where: Base-Base interactions energy: -245.586 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.140 local terms energy: -125.421938 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -368.806328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806328 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.003 local terms energy: -116.713516 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -373.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407358 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.530 local terms energy: -111.137275 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -321.479488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.479488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.479488 (E_RNA) where: Base-Base interactions energy: -214.011 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.042 local terms energy: -107.426644 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -27.249 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -329.559013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.559013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.559013 (E_RNA) where: Base-Base interactions energy: -224.935 where: short stacking energy: -95.822 Base-Backbone interact. energy: -0.286 local terms energy: -104.337829 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -142.943060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.943060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.943060 (E_RNA) where: Base-Base interactions energy: -67.728 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.010 local terms energy: -75.205155 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -112.718333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.718333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.718333 (E_RNA) where: Base-Base interactions energy: -49.471 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.398 local terms energy: -62.849538 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -104.336147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.336147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.336147 (E_RNA) where: Base-Base interactions energy: -29.938 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.223 local terms energy: -74.174684 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.695 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -395.388213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.388213 (E_RNA) where: Base-Base interactions energy: -270.755 where: short stacking energy: -119.934 Base-Backbone interact. energy: -0.000 local terms energy: -124.632561 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -34.135 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -390.907594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.907594 (E_RNA) where: Base-Base interactions energy: -262.838 where: short stacking energy: -118.434 Base-Backbone interact. energy: -1.338 local terms energy: -126.731761 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -377.922360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.922360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922360 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.654 local terms energy: -116.255585 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -372.835006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835006 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.101 local terms energy: -117.094996 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -355.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.007602 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -105.727 Base-Backbone interact. energy: -0.191 local terms energy: -114.975169 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -323.063749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.063749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.063749 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -91.270 Base-Backbone interact. energy: -1.042 local terms energy: -98.703570 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -26.709 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -305.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.187244 (E_RNA) where: Base-Base interactions energy: -202.725 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.186 local terms energy: -102.276333 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -27.798 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -124.039446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.039446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.039446 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -28.788 Base-Backbone interact. energy: -1.013 local terms energy: -66.552258 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -116.359596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.359596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.359596 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.412 local terms energy: -62.952561 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: 4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -109.174482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.174482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.174482 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -45.719 Base-Backbone interact. energy: -0.140 local terms energy: -63.316156 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -397.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603163 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.008 local terms energy: -134.004822 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.764 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -392.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.453008 (E_RNA) where: Base-Base interactions energy: -263.711 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.329 local terms energy: -128.413185 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -384.471637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.471637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.471637 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -125.017 Base-Backbone interact. energy: -1.647 local terms energy: -116.864025 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -13.727 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -368.761063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.761063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.761063 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.013 local terms energy: -118.682626 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -31.689 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -356.067941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.067941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.067941 (E_RNA) where: Base-Base interactions energy: -238.289 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.002 local terms energy: -117.776302 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -317.297336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297336 (E_RNA) where: Base-Base interactions energy: -212.889 where: short stacking energy: -89.032 Base-Backbone interact. energy: -0.187 local terms energy: -104.221546 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -26.078 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -314.869139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.869139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.869139 (E_RNA) where: Base-Base interactions energy: -215.433 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.101 local terms energy: -99.335284 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -121.079926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.079926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.079926 (E_RNA) where: Base-Base interactions energy: -47.974 where: short stacking energy: -37.666 Base-Backbone interact. energy: 0.036 local terms energy: -73.142528 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -127.237481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.237481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.237481 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -42.084 Base-Backbone interact. energy: -0.023 local terms energy: -69.538292 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -99.429268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.429268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.429268 (E_RNA) where: Base-Base interactions energy: -47.801 where: short stacking energy: -38.634 Base-Backbone interact. energy: 0.110 local terms energy: -51.738486 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -391.696439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.696439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696439 (E_RNA) where: Base-Base interactions energy: -263.129 where: short stacking energy: -117.364 Base-Backbone interact. energy: 2.267 local terms energy: -130.833877 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -381.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007319 (E_RNA) where: Base-Base interactions energy: -258.382 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.047 local terms energy: -122.578448 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -377.069046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.069046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.069046 (E_RNA) where: Base-Base interactions energy: -253.199 where: short stacking energy: -114.235 Base-Backbone interact. energy: 0.701 local terms energy: -124.570334 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -18.644 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -355.866787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866787 (E_RNA) where: Base-Base interactions energy: -252.218 where: short stacking energy: -113.500 Base-Backbone interact. energy: 0.134 local terms energy: -103.782301 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -26.960 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: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -357.099328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099328 (E_RNA) where: Base-Base interactions energy: -244.823 where: short stacking energy: -107.926 Base-Backbone interact. energy: -1.221 local terms energy: -111.054878 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -16.239 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -316.787986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.787986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.787986 (E_RNA) where: Base-Base interactions energy: -219.375 where: short stacking energy: -90.767 Base-Backbone interact. energy: 1.373 local terms energy: -98.785933 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -297.802667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.802667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.802667 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.200 local terms energy: -104.314724 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -23.234 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -131.041901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.041901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.041901 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -49.222 Base-Backbone interact. energy: -0.155 local terms energy: -81.664530 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -119.326510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.326510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.326510 (E_RNA) where: Base-Base interactions energy: -55.135 where: short stacking energy: -23.048 Base-Backbone interact. energy: -0.499 local terms energy: -63.692172 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 3.610 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -118.612906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.612906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.612906 (E_RNA) where: Base-Base interactions energy: -48.929 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.583 local terms energy: -69.100232 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -397.335830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.335830 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.547 local terms energy: -124.367299 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -384.691541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.691541 (E_RNA) where: Base-Base interactions energy: -251.377 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.191 local terms energy: -133.123344 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -370.678446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.678446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.678446 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.047 local terms energy: -115.255324 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.139 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -385.948072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948072 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -109.362 Base-Backbone interact. energy: -2.727 local terms energy: -124.224694 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.767 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -362.621930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.621930 (E_RNA) where: Base-Base interactions energy: -249.168 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.042 local terms energy: -113.412019 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.873 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: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -323.800867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.800867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800867 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.107 local terms energy: -107.188143 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -311.026070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.026070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.026070 (E_RNA) where: Base-Base interactions energy: -211.120 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.136 local terms energy: -99.770077 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -131.353995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.353995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.353995 (E_RNA) where: Base-Base interactions energy: -50.076 where: short stacking energy: -41.702 Base-Backbone interact. energy: -0.196 local terms energy: -81.082211 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -9.402 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: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -140.916293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.916293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.916293 (E_RNA) where: Base-Base interactions energy: -67.369 where: short stacking energy: -52.272 Base-Backbone interact. energy: -0.181 local terms energy: -73.366620 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -105.296581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296581 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.856 local terms energy: -58.634399 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.471 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -393.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.347216 (E_RNA) where: Base-Base interactions energy: -269.411 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.280 local terms energy: -123.656145 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.907 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: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -382.627674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.627674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.627674 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.463 local terms energy: -128.974328 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.694 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -376.123577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.123577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123577 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -109.203 Base-Backbone interact. energy: -0.416 local terms energy: -126.530533 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -375.257885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.257885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.257885 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -114.064 Base-Backbone interact. energy: -2.470 local terms energy: -123.530476 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -345.178721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.178721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.178721 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -100.546 Base-Backbone interact. energy: 0.209 local terms energy: -114.704694 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -31.143 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -309.071646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.071646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.071646 (E_RNA) where: Base-Base interactions energy: -200.038 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.157 local terms energy: -108.876846 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -308.351804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.351804 (E_RNA) where: Base-Base interactions energy: -201.845 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.924 local terms energy: -105.582197 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -120.256062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.256062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.256062 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -32.736 Base-Backbone interact. energy: -0.432 local terms energy: -64.547774 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: 2.852 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: 271 Temperature: 1.300000 Total energy: -115.417695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.417695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.417695 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -31.599 Base-Backbone interact. energy: -0.170 local terms energy: -70.133167 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -112.134405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.134405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.134405 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -38.829 Base-Backbone interact. energy: 0.082 local terms energy: -70.797068 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -392.028249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.028249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.028249 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.091 local terms energy: -127.177431 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -380.945593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.945593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.945593 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.044 local terms energy: -123.120574 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -380.165658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.165658 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.101 local terms energy: -131.474712 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -376.938023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.938023 (E_RNA) where: Base-Base interactions energy: -250.366 where: short stacking energy: -116.972 Base-Backbone interact. energy: -1.121 local terms energy: -125.451776 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.923 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -343.214231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.214231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.214231 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -97.683 Base-Backbone interact. energy: -0.908 local terms energy: -113.059642 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -310.994508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.994508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994508 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -87.408 Base-Backbone interact. energy: -0.366 local terms energy: -99.318702 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -269.890787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.890787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.890787 (E_RNA) where: Base-Base interactions energy: -170.965 where: short stacking energy: -88.290 Base-Backbone interact. energy: 0.187 local terms energy: -99.112663 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -127.563277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.563277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.563277 (E_RNA) where: Base-Base interactions energy: -48.480 where: short stacking energy: -34.144 Base-Backbone interact. energy: -1.234 local terms energy: -77.848660 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 2.713 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -121.196478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.196478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.196478 (E_RNA) where: Base-Base interactions energy: -37.616 where: short stacking energy: -37.616 Base-Backbone interact. energy: 2.108 local terms energy: -85.688624 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -108.205051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.205051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.205051 (E_RNA) where: Base-Base interactions energy: -40.404 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.062 local terms energy: -67.739016 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -13.677 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -390.377654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.377654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377654 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.001 local terms energy: -130.159039 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -385.326738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.326738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.326738 (E_RNA) where: Base-Base interactions energy: -270.824 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.248 local terms energy: -114.254699 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -32.389 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: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -383.551006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.551006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.551006 (E_RNA) where: Base-Base interactions energy: -255.610 where: short stacking energy: -117.309 Base-Backbone interact. energy: -0.009 local terms energy: -127.932121 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -370.740264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.740264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.740264 (E_RNA) where: Base-Base interactions energy: -247.857 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.047 local terms energy: -122.836512 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.030 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -368.393308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.393308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.393308 (E_RNA) where: Base-Base interactions energy: -248.157 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.234 local terms energy: -120.002167 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -327.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693842 (E_RNA) where: Base-Base interactions energy: -232.365 where: short stacking energy: -106.601 Base-Backbone interact. energy: 2.811 local terms energy: -98.139915 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -16.295 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -283.888077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.888077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888077 (E_RNA) where: Base-Base interactions energy: -183.948 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.128 local terms energy: -99.812943 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -23.020 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -126.123316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.123316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.123316 (E_RNA) where: Base-Base interactions energy: -51.742 where: short stacking energy: -45.534 Base-Backbone interact. energy: -0.869 local terms energy: -73.511858 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -105.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.884331 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -28.568 Base-Backbone interact. energy: -0.238 local terms energy: -68.097778 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -106.057236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.057236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.057236 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -33.039 Base-Backbone interact. energy: 0.747 local terms energy: -56.951846 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: 4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -394.132108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.132108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.132108 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.472 local terms energy: -120.316698 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.074 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -385.888188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.888188 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.824 local terms energy: -120.260060 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -378.286470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.286470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.286470 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.313 local terms energy: -120.770422 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.885 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: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -357.422717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.422717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.422717 (E_RNA) where: Base-Base interactions energy: -235.186 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.213 local terms energy: -122.024168 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -372.860366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.860366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860366 (E_RNA) where: Base-Base interactions energy: -247.077 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.004 local terms energy: -125.779354 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -307.866178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.866178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.866178 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.906 local terms energy: -89.687207 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -262.852363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.852363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.852363 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -61.532 Base-Backbone interact. energy: 1.077 local terms energy: -98.807416 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -19.476 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -127.681299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.681299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.681299 (E_RNA) where: Base-Base interactions energy: -73.146 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.371 local terms energy: -54.163837 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -106.647757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.647757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.647757 (E_RNA) where: Base-Base interactions energy: -33.996 where: short stacking energy: -31.257 Base-Backbone interact. energy: -0.472 local terms energy: -72.179984 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -109.606939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.606939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.606939 (E_RNA) where: Base-Base interactions energy: -41.719 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.453 local terms energy: -67.435380 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -386.934415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.934415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.934415 (E_RNA) where: Base-Base interactions energy: -260.303 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.169 local terms energy: -126.463031 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -380.579521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.579521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579521 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.712 local terms energy: -107.839021 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -376.774193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774193 (E_RNA) where: Base-Base interactions energy: -255.356 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.204 local terms energy: -121.213890 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -358.097703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.097703 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.020 local terms energy: -109.845562 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -353.953127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.953127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.953127 (E_RNA) where: Base-Base interactions energy: -236.956 where: short stacking energy: -98.468 Base-Backbone interact. energy: -1.377 local terms energy: -115.619345 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.171 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -301.546352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.546352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.546352 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.263 local terms energy: -101.158170 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.604 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -295.395945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.395945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.395945 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.078 local terms energy: -88.798159 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -126.375617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.375617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.375617 (E_RNA) where: Base-Base interactions energy: -57.905 where: short stacking energy: -25.515 Base-Backbone interact. energy: 0.613 local terms energy: -69.083933 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -114.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.504345 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -36.816 Base-Backbone interact. energy: -0.660 local terms energy: -64.545813 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.292 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -97.856417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.856417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.856417 (E_RNA) where: Base-Base interactions energy: -33.011 where: short stacking energy: -33.311 Base-Backbone interact. energy: -0.475 local terms energy: -64.370809 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -394.151935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.151935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.151935 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -121.332 Base-Backbone interact. energy: -1.169 local terms energy: -128.268353 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -390.652244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.652244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652244 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.131 local terms energy: -123.461862 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -382.585095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.585095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585095 (E_RNA) where: Base-Base interactions energy: -264.870 where: short stacking energy: -119.580 Base-Backbone interact. energy: -0.009 local terms energy: -117.705751 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -371.885792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885792 (E_RNA) where: Base-Base interactions energy: -249.795 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.017 local terms energy: -122.074046 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -365.877360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.877360 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -110.626 Base-Backbone interact. energy: 2.283 local terms energy: -121.197231 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.822 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -314.082036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.082036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.082036 (E_RNA) where: Base-Base interactions energy: -198.887 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.059 local terms energy: -115.135724 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -316.806516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.806516 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -85.542 Base-Backbone interact. energy: -0.239 local terms energy: -101.382259 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -22.745 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: 276 Temperature: 1.250000 Total energy: -127.276796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.276796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.276796 (E_RNA) where: Base-Base interactions energy: -49.309 where: short stacking energy: -26.285 Base-Backbone interact. energy: 0.036 local terms energy: -78.003271 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -116.236103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.236103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.236103 (E_RNA) where: Base-Base interactions energy: -45.182 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.461 local terms energy: -70.593097 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -103.095540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.095540 (E_RNA) where: Base-Base interactions energy: -28.249 where: short stacking energy: -28.249 Base-Backbone interact. energy: 0.741 local terms energy: -75.587657 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -392.299829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.299829 (E_RNA) where: Base-Base interactions energy: -267.636 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.406 local terms energy: -124.257569 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -38.233 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -381.061391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.061391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061391 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.001 local terms energy: -122.614856 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -377.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.952866 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.036 local terms energy: -128.103303 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -356.693601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.693601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.693601 (E_RNA) where: Base-Base interactions energy: -233.332 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.387 local terms energy: -122.974796 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -352.503145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.503145 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -118.730 Base-Backbone interact. energy: 1.947 local terms energy: -99.767203 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -38.803 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -302.694815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.694815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.694815 (E_RNA) where: Base-Base interactions energy: -204.187 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.137 local terms energy: -98.371096 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -21.522 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: 277 Temperature: 1.200000 Total energy: -301.864346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.864346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.864346 (E_RNA) where: Base-Base interactions energy: -204.680 where: short stacking energy: -96.515 Base-Backbone interact. energy: 1.287 local terms energy: -98.471866 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -118.741492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.741492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.741492 (E_RNA) where: Base-Base interactions energy: -52.193 where: short stacking energy: -52.193 Base-Backbone interact. energy: -0.103 local terms energy: -66.445381 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -140.969691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.969691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.969691 (E_RNA) where: Base-Base interactions energy: -63.930 where: short stacking energy: -44.769 Base-Backbone interact. energy: 0.844 local terms energy: -77.883678 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -121.765170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.765170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.765170 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.549 local terms energy: -67.935862 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: 2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -389.982533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.982533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.982533 (E_RNA) where: Base-Base interactions energy: -268.362 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.007 local terms energy: -121.613690 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -39.206 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -382.630416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.630416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.630416 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.001 local terms energy: -125.892443 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -378.731865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731865 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.599 local terms energy: -120.371004 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -356.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394019 (E_RNA) where: Base-Base interactions energy: -240.531 where: short stacking energy: -109.627 Base-Backbone interact. energy: -0.282 local terms energy: -115.581117 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -370.322635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.322635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.322635 (E_RNA) where: Base-Base interactions energy: -251.931 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.206 local terms energy: -118.185399 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.515 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -311.055966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.055966 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -85.623 Base-Backbone interact. energy: -0.267 local terms energy: -104.093594 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -323.156811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.156811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.156811 (E_RNA) where: Base-Base interactions energy: -227.094 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.705 local terms energy: -95.357466 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -120.781285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.781285 (E_RNA) where: Base-Base interactions energy: -48.454 where: short stacking energy: -38.722 Base-Backbone interact. energy: -0.188 local terms energy: -72.138901 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -135.443609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.443609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.443609 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.578 local terms energy: -65.544953 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -113.945711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.945711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.945711 (E_RNA) where: Base-Base interactions energy: -41.540 where: short stacking energy: -37.122 Base-Backbone interact. energy: -0.218 local terms energy: -72.187731 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -396.827798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.827798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.827798 (E_RNA) where: Base-Base interactions energy: -265.602 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.000 local terms energy: -131.225263 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -367.715982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.715982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.715982 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.473 local terms energy: -111.505198 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -383.637502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.637502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637502 (E_RNA) where: Base-Base interactions energy: -265.385 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.005 local terms energy: -118.247346 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -367.754017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.754017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.754017 (E_RNA) where: Base-Base interactions energy: -254.166 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.192 local terms energy: -113.396661 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -358.263062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.263062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.263062 (E_RNA) where: Base-Base interactions energy: -240.611 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.000 local terms energy: -117.651611 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -324.388442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.388442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.388442 (E_RNA) where: Base-Base interactions energy: -227.469 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.258 local terms energy: -96.661648 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -310.070003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.070003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.070003 (E_RNA) where: Base-Base interactions energy: -213.776 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.833 local terms energy: -95.460911 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -123.623014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.623014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.623014 (E_RNA) where: Base-Base interactions energy: -39.132 where: short stacking energy: -36.167 Base-Backbone interact. energy: -1.707 local terms energy: -82.784017 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -125.091062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.091062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.091062 (E_RNA) where: Base-Base interactions energy: -50.547 where: short stacking energy: -41.131 Base-Backbone interact. energy: -0.565 local terms energy: -73.979491 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -107.547837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.547837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.547837 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -36.340 Base-Backbone interact. energy: 0.659 local terms energy: -66.031423 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -0.949 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -398.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.069705 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.001 local terms energy: -131.132949 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -381.518570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.518570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.518570 (E_RNA) where: Base-Base interactions energy: -254.815 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.628 local terms energy: -126.075572 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -377.854174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854174 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -111.018 Base-Backbone interact. energy: 0.853 local terms energy: -121.166298 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -17.367 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -366.776849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.776849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.776849 (E_RNA) where: Base-Base interactions energy: -250.222 where: short stacking energy: -115.229 Base-Backbone interact. energy: -0.036 local terms energy: -116.518290 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -363.879047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.879047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.879047 (E_RNA) where: Base-Base interactions energy: -240.925 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.075 local terms energy: -122.878329 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -320.078767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.078767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.078767 (E_RNA) where: Base-Base interactions energy: -213.151 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.928 local terms energy: -105.999734 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -328.479994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.479994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.479994 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.125 local terms energy: -97.824737 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -120.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.679150 (E_RNA) where: Base-Base interactions energy: -46.424 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.156 local terms energy: -74.098690 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -107.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.364364 (E_RNA) where: Base-Base interactions energy: -38.162 where: short stacking energy: -38.162 Base-Backbone interact. energy: 0.549 local terms energy: -69.751616 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -107.372360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.372360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.372360 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -35.115 Base-Backbone interact. energy: 2.944 local terms energy: -67.648794 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -394.844463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.844463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.844463 (E_RNA) where: Base-Base interactions energy: -270.114 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.003 local terms energy: -124.727696 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -384.078734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.078734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.078734 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.031 local terms energy: -117.476010 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.336 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -384.739959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.739959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.739959 (E_RNA) where: Base-Base interactions energy: -265.370 where: short stacking energy: -123.504 Base-Backbone interact. energy: -0.021 local terms energy: -119.349029 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -370.342863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342863 (E_RNA) where: Base-Base interactions energy: -248.350 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.002 local terms energy: -121.990464 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -359.070143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.070143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.070143 (E_RNA) where: Base-Base interactions energy: -246.435 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.289 local terms energy: -112.345914 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -336.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.326178 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.245 local terms energy: -102.001076 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -304.652461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.652461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.652461 (E_RNA) where: Base-Base interactions energy: -212.024 where: short stacking energy: -96.800 Base-Backbone interact. energy: -0.027 local terms energy: -92.601478 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -25.984 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -124.760756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.760756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.760756 (E_RNA) where: Base-Base interactions energy: -51.411 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.111 local terms energy: -73.239364 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.884 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -114.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.772935 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.219 local terms energy: -68.732838 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -102.929801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.929801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.929801 (E_RNA) where: Base-Base interactions energy: -41.945 where: short stacking energy: -40.706 Base-Backbone interact. energy: 1.786 local terms energy: -62.771009 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -394.880361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.880361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.880361 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.016 local terms energy: -126.845514 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.782 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: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -391.356907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.356907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.356907 (E_RNA) where: Base-Base interactions energy: -261.908 where: short stacking energy: -119.671 Base-Backbone interact. energy: -0.000 local terms energy: -129.448635 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.326 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: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -379.857476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.857476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.857476 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.054 local terms energy: -125.495414 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -361.542846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.542846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.542846 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.139 local terms energy: -114.054508 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -361.265832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.265832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.265832 (E_RNA) where: Base-Base interactions energy: -232.998 where: short stacking energy: -108.978 Base-Backbone interact. energy: -0.058 local terms energy: -128.210038 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.724 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -316.676784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.676784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.676784 (E_RNA) where: Base-Base interactions energy: -211.240 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.110 local terms energy: -105.326436 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -315.165562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.165562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.165562 (E_RNA) where: Base-Base interactions energy: -228.528 where: short stacking energy: -91.265 Base-Backbone interact. energy: -0.521 local terms energy: -86.116350 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -125.442857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.442857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.442857 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.139 local terms energy: -82.884254 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -8.689 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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -113.939097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.939097 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.327 local terms energy: -74.012516 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -15.576 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.697123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.697123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.697123 (E_RNA) where: Base-Base interactions energy: -54.202 where: short stacking energy: -41.507 Base-Backbone interact. energy: -0.487 local terms energy: -78.007953 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -396.022381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.022381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.022381 (E_RNA) where: Base-Base interactions energy: -267.699 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.315 local terms energy: -128.007935 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.174 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -386.627260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.627260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627260 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.002 local terms energy: -125.157945 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -380.424016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.424016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424016 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -117.981 Base-Backbone interact. energy: -1.765 local terms energy: -120.144091 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -361.713296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.713296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.713296 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -107.945 Base-Backbone interact. energy: -0.003 local terms energy: -112.915591 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -374.372124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372124 (E_RNA) where: Base-Base interactions energy: -251.582 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.351 local terms energy: -122.439536 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -332.589668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.589668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.589668 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.402 local terms energy: -98.461949 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -30.173 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: 283 Temperature: 1.200000 Total energy: -313.835904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835904 (E_RNA) where: Base-Base interactions energy: -217.015 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.133 local terms energy: -96.688056 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -32.857 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -124.565569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.565569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.565569 (E_RNA) where: Base-Base interactions energy: -39.554 where: short stacking energy: -30.629 Base-Backbone interact. energy: 0.390 local terms energy: -85.401869 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -8.132 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -110.328682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.328682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.328682 (E_RNA) where: Base-Base interactions energy: -44.777 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.471 local terms energy: -65.080284 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: 3.521 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -103.968527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.968527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.968527 (E_RNA) where: Base-Base interactions energy: -31.643 where: short stacking energy: -32.443 Base-Backbone interact. energy: -0.103 local terms energy: -72.221871 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -4.483 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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -402.237691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.237691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.237691 (E_RNA) where: Base-Base interactions energy: -272.128 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.370 local terms energy: -129.739852 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.499 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -371.785038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.785038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.785038 (E_RNA) where: Base-Base interactions energy: -256.841 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.601 local terms energy: -114.343334 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -378.556366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.556366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556366 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.624 local terms energy: -118.702387 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -35.786 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.090287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090287 (E_RNA) where: Base-Base interactions energy: -255.886 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.771 local terms energy: -116.433259 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -305.409488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.409488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.409488 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.200 local terms energy: -102.276897 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -360.968203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.968203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.968203 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.596 local terms energy: -111.933809 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -307.121560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.121560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.121560 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -77.558 Base-Backbone interact. energy: 1.000 local terms energy: -93.977136 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -115.612935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.612935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.612935 (E_RNA) where: Base-Base interactions energy: -36.669 where: short stacking energy: -36.502 Base-Backbone interact. energy: -0.507 local terms energy: -78.436943 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -112.407584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.407584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.407584 (E_RNA) where: Base-Base interactions energy: -33.260 where: short stacking energy: -26.124 Base-Backbone interact. energy: -0.275 local terms energy: -78.873015 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -107.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.834145 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.167 local terms energy: -68.002536 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: 4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -391.816274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.816274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816274 (E_RNA) where: Base-Base interactions energy: -261.043 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.209 local terms energy: -130.564516 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.055 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -385.448106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448106 (E_RNA) where: Base-Base interactions energy: -264.046 where: short stacking energy: -118.177 Base-Backbone interact. energy: 0.903 local terms energy: -122.304855 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -366.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.551604 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.137 local terms energy: -120.655324 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.447 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -372.673986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.673986 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -106.757 Base-Backbone interact. energy: 0.393 local terms energy: -117.590584 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -315.366475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.366475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.366475 (E_RNA) where: Base-Base interactions energy: -211.043 where: short stacking energy: -88.056 Base-Backbone interact. energy: 2.981 local terms energy: -107.305213 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -364.195954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.195954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.195954 (E_RNA) where: Base-Base interactions energy: -248.882 where: short stacking energy: -106.051 Base-Backbone interact. energy: 0.476 local terms energy: -115.790783 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.455 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -282.223019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.223019 (E_RNA) where: Base-Base interactions energy: -189.783 where: short stacking energy: -84.092 Base-Backbone interact. energy: -0.493 local terms energy: -91.947308 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -20.732 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: 285 Temperature: 1.250000 Total energy: -123.261056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.261056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.261056 (E_RNA) where: Base-Base interactions energy: -35.747 where: short stacking energy: -35.060 Base-Backbone interact. energy: -0.356 local terms energy: -87.157881 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -122.140382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.140382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.140382 (E_RNA) where: Base-Base interactions energy: -50.764 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.034 local terms energy: -71.343107 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -109.919304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.919304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.919304 (E_RNA) where: Base-Base interactions energy: -47.808 where: short stacking energy: -26.544 Base-Backbone interact. energy: -1.584 local terms energy: -60.527450 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -389.445469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.445469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.445469 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.629 local terms energy: -123.034245 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -379.505740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.505740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.505740 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.218 local terms energy: -122.689536 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -18.216 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -387.480730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.480730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.480730 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.422 local terms energy: -125.982486 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -377.514047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514047 (E_RNA) where: Base-Base interactions energy: -261.606 where: short stacking energy: -111.848 Base-Backbone interact. energy: -0.008 local terms energy: -115.899934 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.048 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -368.895023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.895023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.895023 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.003 local terms energy: -110.527924 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -32.607 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -291.551470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.551470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.551470 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -85.859 Base-Backbone interact. energy: -0.597 local terms energy: -93.089151 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.812 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -260.924980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.924980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.924980 (E_RNA) where: Base-Base interactions energy: -171.799 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.478 local terms energy: -88.648166 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -120.457336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.457336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.457336 (E_RNA) where: Base-Base interactions energy: -34.728 where: short stacking energy: -34.728 Base-Backbone interact. energy: 0.964 local terms energy: -86.692899 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -9.833 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: 286 Temperature: 1.300000 Total energy: -107.737872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.737872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.737872 (E_RNA) where: Base-Base interactions energy: -44.334 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.435 local terms energy: -62.968789 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -103.830014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.830014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.830014 (E_RNA) where: Base-Base interactions energy: -37.259 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.654 local terms energy: -65.916570 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: 4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -392.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984057 (E_RNA) where: Base-Base interactions energy: -259.990 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.106 local terms energy: -132.888023 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -377.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.187157 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -112.396 Base-Backbone interact. energy: -0.369 local terms energy: -125.977941 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -372.374894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.374894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374894 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -118.269 Base-Backbone interact. energy: 0.361 local terms energy: -114.184622 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -378.962648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.962648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.962648 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.395 local terms energy: -126.647984 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -38.203 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -359.728209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.728209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.728209 (E_RNA) where: Base-Base interactions energy: -244.529 where: short stacking energy: -101.193 Base-Backbone interact. energy: -0.726 local terms energy: -114.473576 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -305.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458522 (E_RNA) where: Base-Base interactions energy: -209.266 where: short stacking energy: -86.548 Base-Backbone interact. energy: 1.942 local terms energy: -98.134877 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -241.956142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.956142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.956142 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.748 local terms energy: -85.376116 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -116.507820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.507820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.507820 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -34.389 Base-Backbone interact. energy: -0.232 local terms energy: -75.299696 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -118.929626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.929626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.929626 (E_RNA) where: Base-Base interactions energy: -47.859 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.114 local terms energy: -70.957074 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -107.942332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.942332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.942332 (E_RNA) where: Base-Base interactions energy: -42.293 where: short stacking energy: -37.377 Base-Backbone interact. energy: 1.025 local terms energy: -66.674273 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -393.657555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.657555 (E_RNA) where: Base-Base interactions energy: -266.786 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.071 local terms energy: -126.800625 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -384.416760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.416760 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -109.236 Base-Backbone interact. energy: -0.564 local terms energy: -125.654813 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -370.737009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.737009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.737009 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.520 local terms energy: -113.878199 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -373.855439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.855439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.855439 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.258 local terms energy: -126.147047 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -361.869451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.869451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.869451 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -111.164 Base-Backbone interact. energy: 0.187 local terms energy: -115.968677 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -321.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.531985 (E_RNA) where: Base-Base interactions energy: -224.657 where: short stacking energy: -97.003 Base-Backbone interact. energy: 0.782 local terms energy: -97.657231 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -25.275 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: 288 Temperature: 1.200000 Total energy: -126.977835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.977835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.977835 (E_RNA) where: Base-Base interactions energy: -52.126 where: short stacking energy: -44.158 Base-Backbone interact. energy: 2.263 local terms energy: -77.115247 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -2.596 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -244.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.072693 (E_RNA) where: Base-Base interactions energy: -153.905 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.098 local terms energy: -90.069240 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -114.327680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.327680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.327680 (E_RNA) where: Base-Base interactions energy: -37.830 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.105 local terms energy: -76.393083 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -109.447155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.447155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.447155 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -29.974 Base-Backbone interact. energy: -0.381 local terms energy: -72.517524 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -1.691 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -398.206416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.206416 (E_RNA) where: Base-Base interactions energy: -271.343 where: short stacking energy: -120.096 Base-Backbone interact. energy: -1.316 local terms energy: -125.547506 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -18.543 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -385.137761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.137761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.137761 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -109.871 Base-Backbone interact. energy: -0.521 local terms energy: -118.412316 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -32.519 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: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -387.135915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.135915 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.006 local terms energy: -119.175815 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.187 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -372.053124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.053124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.053124 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.012 local terms energy: -121.874739 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -366.892175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.892175 (E_RNA) where: Base-Base interactions energy: -244.357 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.677 local terms energy: -121.857557 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -317.915257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.915257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.915257 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.055 local terms energy: -98.818180 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -27.589 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -116.093489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.093489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.093489 (E_RNA) where: Base-Base interactions energy: -39.681 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.843 local terms energy: -75.569412 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -5.448 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -248.683279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.683279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.683279 (E_RNA) where: Base-Base interactions energy: -166.079 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.883 local terms energy: -81.721965 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -112.665385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.665385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.665385 (E_RNA) where: Base-Base interactions energy: -32.998 where: short stacking energy: -32.861 Base-Backbone interact. energy: -0.140 local terms energy: -79.527253 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -3.376 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -107.827679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.827679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.827679 (E_RNA) where: Base-Base interactions energy: -39.083 where: short stacking energy: -35.637 Base-Backbone interact. energy: -0.363 local terms energy: -68.381875 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -395.874974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.874974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.874974 (E_RNA) where: Base-Base interactions energy: -264.876 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.250 local terms energy: -130.748320 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -384.260742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.260742 (E_RNA) where: Base-Base interactions energy: -260.177 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.671 local terms energy: -123.413069 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -380.437965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.437965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437965 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.594 local terms energy: -125.565444 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -363.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.145490 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.206 local terms energy: -107.469191 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -319.216672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.216672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.216672 (E_RNA) where: Base-Base interactions energy: -216.309 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.508 local terms energy: -102.399998 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -27.232 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -316.658986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.658986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.658986 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -98.592 Base-Backbone interact. energy: 0.167 local terms energy: -102.025318 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -215.995189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.995189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.995189 (E_RNA) where: Base-Base interactions energy: -123.766 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.478 local terms energy: -91.750990 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -8.497 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -116.672721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672721 (E_RNA) where: Base-Base interactions energy: -43.607 where: short stacking energy: -34.603 Base-Backbone interact. energy: -0.617 local terms energy: -72.448173 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -108.446439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.446439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.446439 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -32.497 Base-Backbone interact. energy: -0.349 local terms energy: -68.959693 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -102.664627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.664627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.664627 (E_RNA) where: Base-Base interactions energy: -34.564 where: short stacking energy: -26.317 Base-Backbone interact. energy: -0.254 local terms energy: -67.846720 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: 2.068 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -396.644485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644485 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -120.769 Base-Backbone interact. energy: 0.591 local terms energy: -132.159369 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.874 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -383.478513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.478513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478513 (E_RNA) where: Base-Base interactions energy: -266.719 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.035 local terms energy: -116.724242 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -9.354 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -376.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.016497 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.459 local terms energy: -114.834938 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -377.083923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.083923 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.125 local terms energy: -119.249091 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -326.893910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.893910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893910 (E_RNA) where: Base-Base interactions energy: -217.487 where: short stacking energy: -90.730 Base-Backbone interact. energy: -0.191 local terms energy: -109.216091 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -325.060461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.060461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.060461 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.227 local terms energy: -108.512120 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.449 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -213.003846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.003846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.003846 (E_RNA) where: Base-Base interactions energy: -127.125 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.215 local terms energy: -85.663706 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -123.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.475479 (E_RNA) where: Base-Base interactions energy: -46.700 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.683 local terms energy: -76.092579 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -111.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.373482 (E_RNA) where: Base-Base interactions energy: -47.991 where: short stacking energy: -36.963 Base-Backbone interact. energy: 0.978 local terms energy: -64.359565 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -110.419720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.419720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.419720 (E_RNA) where: Base-Base interactions energy: -42.487 where: short stacking energy: -40.245 Base-Backbone interact. energy: -0.206 local terms energy: -67.727433 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -385.221598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.221598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221598 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.406 local terms energy: -130.832638 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -379.785896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785896 (E_RNA) where: Base-Base interactions energy: -267.517 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.058 local terms energy: -112.210877 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.748 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -386.378767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378767 (E_RNA) where: Base-Base interactions energy: -267.017 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.007 local terms energy: -119.355150 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -31.281 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -374.594723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594723 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.836 local terms energy: -114.280885 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -330.275001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.275001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.275001 (E_RNA) where: Base-Base interactions energy: -230.881 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.636 local terms energy: -98.757724 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -27.689 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -317.568274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.568274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.568274 (E_RNA) where: Base-Base interactions energy: -213.032 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.863 local terms energy: -103.673203 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -26.516 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -222.980674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980674 (E_RNA) where: Base-Base interactions energy: -134.118 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.073 local terms energy: -88.789127 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -137.651898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.651898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.651898 (E_RNA) where: Base-Base interactions energy: -43.136 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.114 local terms energy: -94.402295 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -128.710730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.710730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.710730 (E_RNA) where: Base-Base interactions energy: -36.248 where: short stacking energy: -36.248 Base-Backbone interact. energy: -0.106 local terms energy: -92.356773 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -109.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124617 (E_RNA) where: Base-Base interactions energy: -44.381 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.184 local terms energy: -64.559680 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -383.818756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818756 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.684 local terms energy: -122.775511 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -387.490326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490326 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -122.407 Base-Backbone interact. energy: -0.008 local terms energy: -121.879240 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -384.892759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.892759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892759 (E_RNA) where: Base-Base interactions energy: -268.419 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.051 local terms energy: -116.423470 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -338.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.007080 (E_RNA) where: Base-Base interactions energy: -225.963 where: short stacking energy: -89.999 Base-Backbone interact. energy: -1.631 local terms energy: -110.413619 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -363.915341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.915341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.915341 (E_RNA) where: Base-Base interactions energy: -249.263 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.009 local terms energy: -114.643190 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -276.015167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.015167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.015167 (E_RNA) where: Base-Base interactions energy: -188.911 where: short stacking energy: -81.619 Base-Backbone interact. energy: -0.260 local terms energy: -86.843883 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -225.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.653799 (E_RNA) where: Base-Base interactions energy: -143.497 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.106 local terms energy: -82.051088 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -122.271000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.271000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.271000 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.157 local terms energy: -67.966110 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -127.738761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.738761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.738761 (E_RNA) where: Base-Base interactions energy: -45.272 where: short stacking energy: -45.235 Base-Backbone interact. energy: -0.225 local terms energy: -82.241956 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -120.573367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.573367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.573367 (E_RNA) where: Base-Base interactions energy: -50.524 where: short stacking energy: -42.219 Base-Backbone interact. energy: 0.016 local terms energy: -70.065853 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -390.799756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.799756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799756 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -121.689 Base-Backbone interact. energy: 0.507 local terms energy: -115.787229 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -377.671071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671071 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.761 local terms energy: -111.133088 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -32.424 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: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -371.511785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.511785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.511785 (E_RNA) where: Base-Base interactions energy: -252.752 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.084 local terms energy: -118.676037 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -365.149916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.149916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.149916 (E_RNA) where: Base-Base interactions energy: -246.229 where: short stacking energy: -113.186 Base-Backbone interact. energy: -1.009 local terms energy: -117.911672 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -350.356509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.356509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356509 (E_RNA) where: Base-Base interactions energy: -238.264 where: short stacking energy: -105.591 Base-Backbone interact. energy: -0.001 local terms energy: -112.091703 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -30.105 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -248.196124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.196124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.196124 (E_RNA) where: Base-Base interactions energy: -156.470 where: short stacking energy: -88.131 Base-Backbone interact. energy: 0.668 local terms energy: -92.394346 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -235.743819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.743819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.743819 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.249 local terms energy: -89.425372 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -116.779780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.779780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.779780 (E_RNA) where: Base-Base interactions energy: -31.429 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.969 local terms energy: -84.381833 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: 1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -108.637875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.637875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.637875 (E_RNA) where: Base-Base interactions energy: -43.118 where: short stacking energy: -37.402 Base-Backbone interact. energy: -0.362 local terms energy: -65.157816 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -115.279641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.279641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.279641 (E_RNA) where: Base-Base interactions energy: -42.043 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.267 local terms energy: -72.969636 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -389.245209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.245209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.245209 (E_RNA) where: Base-Base interactions energy: -278.720 where: short stacking energy: -119.333 Base-Backbone interact. energy: 0.109 local terms energy: -110.634532 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -390.747088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.747088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.747088 (E_RNA) where: Base-Base interactions energy: -265.547 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.174 local terms energy: -125.026443 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -385.652883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.652883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652883 (E_RNA) where: Base-Base interactions energy: -272.877 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.241 local terms energy: -112.534238 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -359.288262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.288262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.288262 (E_RNA) where: Base-Base interactions energy: -241.990 where: short stacking energy: -106.717 Base-Backbone interact. energy: 0.799 local terms energy: -118.097382 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -351.969736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.969736 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.006 local terms energy: -114.486692 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -29.942 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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -262.124940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.124940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.124940 (E_RNA) where: Base-Base interactions energy: -170.280 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.148 local terms energy: -91.696833 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -269.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771956 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.529 local terms energy: -88.005122 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -119.764718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.764718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.764718 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -39.347 Base-Backbone interact. energy: 0.130 local terms energy: -72.682483 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -6.065 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: 295 Temperature: 1.300000 Total energy: -114.649706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.649706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.649706 (E_RNA) where: Base-Base interactions energy: -38.522 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.173 local terms energy: -75.954910 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -2.351 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -106.329481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.329481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.329481 (E_RNA) where: Base-Base interactions energy: -37.264 where: short stacking energy: -33.106 Base-Backbone interact. energy: -1.272 local terms energy: -67.793039 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: 4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -405.473014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.473014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.473014 (E_RNA) where: Base-Base interactions energy: -271.946 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.254 local terms energy: -133.272545 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -394.053155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.053155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.053155 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.012 local terms energy: -121.793698 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -15.085 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: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -387.330200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330200 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.002 local terms energy: -121.802458 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.848 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -359.825373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.825373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825373 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.325 local terms energy: -114.892010 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -37.823 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -350.899505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.899505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.899505 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.155 local terms energy: -112.834011 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -245.085433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.085433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085433 (E_RNA) where: Base-Base interactions energy: -157.979 where: short stacking energy: -67.611 Base-Backbone interact. energy: -0.532 local terms energy: -86.575019 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -17.249 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -278.386736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.386736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.386736 (E_RNA) where: Base-Base interactions energy: -187.206 where: short stacking energy: -75.658 Base-Backbone interact. energy: -0.083 local terms energy: -91.098141 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -24.317 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: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -121.294141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.294141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.294141 (E_RNA) where: Base-Base interactions energy: -46.791 where: short stacking energy: -44.472 Base-Backbone interact. energy: -0.075 local terms energy: -74.427639 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -123.440911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.440911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.440911 (E_RNA) where: Base-Base interactions energy: -45.790 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.315 local terms energy: -77.335846 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -107.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.455598 (E_RNA) where: Base-Base interactions energy: -33.753 where: short stacking energy: -30.897 Base-Backbone interact. energy: -0.143 local terms energy: -73.559348 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -400.831548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.831548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.831548 (E_RNA) where: Base-Base interactions energy: -268.979 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.634 local terms energy: -131.218158 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.671 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: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -392.301481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.301481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.301481 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.011 local terms energy: -132.775514 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.485 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -367.710451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.710451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.710451 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -110.353 Base-Backbone interact. energy: -0.561 local terms energy: -112.750265 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -30.848 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -366.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.701957 (E_RNA) where: Base-Base interactions energy: -249.243 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.023 local terms energy: -117.435808 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.956 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: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -355.472516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.472516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.472516 (E_RNA) where: Base-Base interactions energy: -242.831 where: short stacking energy: -106.212 Base-Backbone interact. energy: -0.310 local terms energy: -112.330927 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -289.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832553 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -81.893 Base-Backbone interact. energy: 0.439 local terms energy: -94.155901 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -257.433048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.433048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.433048 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.094 local terms energy: -105.140839 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -119.320684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.320684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.320684 (E_RNA) where: Base-Base interactions energy: -41.260 where: short stacking energy: -32.405 Base-Backbone interact. energy: -0.665 local terms energy: -77.396145 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -113.490577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.490577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.490577 (E_RNA) where: Base-Base interactions energy: -42.173 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.349 local terms energy: -70.968180 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -109.946061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.946061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946061 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -24.846 Base-Backbone interact. energy: -0.227 local terms energy: -76.333631 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -12.444 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -397.111965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.111965 (E_RNA) where: Base-Base interactions energy: -269.018 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.052 local terms energy: -128.041695 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.540 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -380.986140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.986140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.986140 (E_RNA) where: Base-Base interactions energy: -261.310 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.001 local terms energy: -119.675028 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -378.101523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101523 (E_RNA) where: Base-Base interactions energy: -263.126 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.561 local terms energy: -114.413950 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -19.535 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -364.402500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.402500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.402500 (E_RNA) where: Base-Base interactions energy: -254.175 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.211 local terms energy: -110.016271 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -367.172709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172709 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.674 local terms energy: -116.069335 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -272.619476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.619476 (E_RNA) where: Base-Base interactions energy: -167.034 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.218 local terms energy: -105.366973 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -23.262 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -263.319839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.319839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.319839 (E_RNA) where: Base-Base interactions energy: -176.054 where: short stacking energy: -65.802 Base-Backbone interact. energy: -0.913 local terms energy: -86.352015 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -16.112 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -121.439209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.439209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.439209 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -35.866 Base-Backbone interact. energy: -0.169 local terms energy: -81.289295 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -5.761 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: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -129.462611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.462611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.462611 (E_RNA) where: Base-Base interactions energy: -67.205 where: short stacking energy: -36.277 Base-Backbone interact. energy: 0.420 local terms energy: -62.677196 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -120.422542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.422542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.422542 (E_RNA) where: Base-Base interactions energy: -38.014 where: short stacking energy: -36.519 Base-Backbone interact. energy: -0.286 local terms energy: -82.123476 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -394.199473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.199473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199473 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -119.592 Base-Backbone interact. energy: -0.050 local terms energy: -132.154616 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -385.532620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.532620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.532620 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.001 local terms energy: -116.001913 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.962 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: 299 Temperature: 1.000000 Total energy: -381.746261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.746261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.746261 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -124.577 Base-Backbone interact. energy: -0.005 local terms energy: -127.984303 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -359.343836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343836 (E_RNA) where: Base-Base interactions energy: -244.010 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.873 local terms energy: -114.460544 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.205 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -362.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.674076 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -112.378 Base-Backbone interact. energy: -0.056 local terms energy: -104.816518 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -284.128965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.128965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.128965 (E_RNA) where: Base-Base interactions energy: -186.064 where: short stacking energy: -74.007 Base-Backbone interact. energy: -1.117 local terms energy: -96.947460 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -250.530024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.530024 (E_RNA) where: Base-Base interactions energy: -156.222 where: short stacking energy: -68.487 Base-Backbone interact. energy: -2.534 local terms energy: -91.773773 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -128.888803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.888803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.888803 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.182 local terms energy: -81.750149 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -12.001 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -106.366045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.366045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.366045 (E_RNA) where: Base-Base interactions energy: -27.194 where: short stacking energy: -23.404 Base-Backbone interact. energy: -0.416 local terms energy: -78.755651 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -102.776538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.776538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.776538 (E_RNA) where: Base-Base interactions energy: -36.473 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.467 local terms energy: -65.836630 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -398.696651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.696651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.696651 (E_RNA) where: Base-Base interactions energy: -269.200 where: short stacking energy: -127.651 Base-Backbone interact. energy: -0.494 local terms energy: -129.002389 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -384.396865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.396865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.396865 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.733 local terms energy: -123.820753 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -375.973486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.973486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.973486 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.133 local terms energy: -121.896791 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -384.420432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.420432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.420432 (E_RNA) where: Base-Base interactions energy: -264.881 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.391 local terms energy: -119.148168 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -367.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131265 (E_RNA) where: Base-Base interactions energy: -244.103 where: short stacking energy: -112.403 Base-Backbone interact. energy: 0.013 local terms energy: -123.040523 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -323.136921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.136921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.136921 (E_RNA) where: Base-Base interactions energy: -220.663 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.063 local terms energy: -102.410803 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -251.077896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.077896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.077896 (E_RNA) where: Base-Base interactions energy: -152.063 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.420 local terms energy: -98.595050 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -22.256 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -121.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.016359 (E_RNA) where: Base-Base interactions energy: -48.008 where: short stacking energy: -46.493 Base-Backbone interact. energy: -0.402 local terms energy: -72.606641 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -111.212601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.212601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.212601 (E_RNA) where: Base-Base interactions energy: -40.680 where: short stacking energy: -40.680 Base-Backbone interact. energy: 1.481 local terms energy: -72.012925 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -7.468 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: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -107.230182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.230182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.230182 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.365 local terms energy: -62.919397 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -6.405 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -398.674743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.674743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.674743 (E_RNA) where: Base-Base interactions energy: -266.484 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.879 local terms energy: -131.311500 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -374.056865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.056865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056865 (E_RNA) where: Base-Base interactions energy: -252.373 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.016 local terms energy: -121.667449 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -14.363 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -382.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.918184 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.000 local terms energy: -120.038175 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.110 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -376.689734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.689734 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.729 local terms energy: -117.535562 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -369.256949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.256949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.256949 (E_RNA) where: Base-Base interactions energy: -250.664 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.437 local terms energy: -118.155158 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -329.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.086951 (E_RNA) where: Base-Base interactions energy: -216.156 where: short stacking energy: -87.243 Base-Backbone interact. energy: -1.120 local terms energy: -111.810991 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -32.347 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -274.564172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.564172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564172 (E_RNA) where: Base-Base interactions energy: -186.021 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.105 local terms energy: -88.438042 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -111.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.920611 (E_RNA) where: Base-Base interactions energy: -50.193 where: short stacking energy: -33.147 Base-Backbone interact. energy: -2.191 local terms energy: -59.537133 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: 2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -121.060309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.060309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.060309 (E_RNA) where: Base-Base interactions energy: -62.163 where: short stacking energy: -20.227 Base-Backbone interact. energy: -1.187 local terms energy: -57.710110 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -110.001343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.001343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.001343 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.108 local terms energy: -72.044769 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -8.377 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: 302 Temperature: 0.900000 Total energy: -389.280178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.280178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.280178 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.053 local terms energy: -123.923568 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -33.866 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -386.235140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.235140 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -112.848 Base-Backbone interact. energy: 0.981 local terms energy: -127.575014 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -381.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659001 (E_RNA) where: Base-Base interactions energy: -252.549 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.416 local terms energy: -128.693783 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -380.979939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.979939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.979939 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.787 local terms energy: -122.458577 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -35.474 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -304.950153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.950153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.950153 (E_RNA) where: Base-Base interactions energy: -194.887 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.031 local terms energy: -110.032633 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -373.444642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.444642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.444642 (E_RNA) where: Base-Base interactions energy: -264.712 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.131 local terms energy: -108.601411 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -236.781132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.781132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.781132 (E_RNA) where: Base-Base interactions energy: -147.432 where: short stacking energy: -65.726 Base-Backbone interact. energy: 1.117 local terms energy: -90.466278 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.264 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: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -124.829108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829108 (E_RNA) where: Base-Base interactions energy: -50.843 where: short stacking energy: -40.290 Base-Backbone interact. energy: -1.146 local terms energy: -72.840186 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -121.062996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.062996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.062996 (E_RNA) where: Base-Base interactions energy: -49.086 where: short stacking energy: -25.296 Base-Backbone interact. energy: 1.996 local terms energy: -73.972275 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -110.627495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.627495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.627495 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.076 local terms energy: -64.623550 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -2.746 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: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -385.414037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.414037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414037 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.002 local terms energy: -124.434493 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -379.848802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.848802 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -114.703 Base-Backbone interact. energy: -0.107 local terms energy: -131.209825 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -367.985244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.985244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.985244 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.258 local terms energy: -122.132677 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -357.597508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.597508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.597508 (E_RNA) where: Base-Base interactions energy: -244.520 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.157 local terms energy: -112.920785 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -17.299 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -317.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.829015 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -87.147 Base-Backbone interact. energy: 0.160 local terms energy: -113.482224 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -356.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.921250 (E_RNA) where: Base-Base interactions energy: -246.232 where: short stacking energy: -108.796 Base-Backbone interact. energy: -0.493 local terms energy: -110.195977 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -33.557 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: 303 Temperature: 1.200000 Total energy: -222.929497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.929497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.929497 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -66.631 Base-Backbone interact. energy: 1.593 local terms energy: -89.219902 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -133.056549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.056549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.056549 (E_RNA) where: Base-Base interactions energy: -59.638 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.165 local terms energy: -73.253997 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -114.475324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.475324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.475324 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.139 local terms energy: -66.713182 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -115.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.904605 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -25.073 Base-Backbone interact. energy: 1.542 local terms energy: -72.281637 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.852 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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -391.010108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010108 (E_RNA) where: Base-Base interactions energy: -266.872 where: short stacking energy: -119.020 Base-Backbone interact. energy: -1.132 local terms energy: -123.006330 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.304 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -384.022314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.022314 (E_RNA) where: Base-Base interactions energy: -255.241 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.787 local terms energy: -127.994037 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -381.252911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.252911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.252911 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.184 local terms energy: -115.411015 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -375.464269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.464269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.464269 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.788 local terms energy: -121.309059 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -368.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.967616 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.023 local terms energy: -118.906913 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.608 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -294.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.625586 (E_RNA) where: Base-Base interactions energy: -183.369 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.029 local terms energy: -111.227189 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -187.260051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.260051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.260051 (E_RNA) where: Base-Base interactions energy: -96.198 where: short stacking energy: -40.360 Base-Backbone interact. energy: -1.488 local terms energy: -89.573709 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -6.327 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -126.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.086572 (E_RNA) where: Base-Base interactions energy: -45.711 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.338 local terms energy: -80.037425 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -6.406 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: 304 Temperature: 1.300000 Total energy: -112.880002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.880002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.880002 (E_RNA) where: Base-Base interactions energy: -54.634 where: short stacking energy: -32.468 Base-Backbone interact. energy: 0.137 local terms energy: -58.382819 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -1.354 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.764953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764953 (E_RNA) where: Base-Base interactions energy: -45.135 where: short stacking energy: -26.619 Base-Backbone interact. energy: 1.196 local terms energy: -66.826899 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 3.846 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: 305 Temperature: 0.900000 Total energy: -382.848242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.848242 (E_RNA) where: Base-Base interactions energy: -262.784 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.005 local terms energy: -120.059415 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -19.124 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: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -394.505584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.505584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.505584 (E_RNA) where: Base-Base interactions energy: -271.707 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.008 local terms energy: -122.790661 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -375.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.831585 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.048 local terms energy: -119.519964 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -13.519 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -363.649245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.649245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.649245 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -107.737 Base-Backbone interact. energy: -0.387 local terms energy: -112.292594 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -371.421005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.421005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421005 (E_RNA) where: Base-Base interactions energy: -251.361 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.438 local terms energy: -119.621858 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -281.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.984337 (E_RNA) where: Base-Base interactions energy: -186.675 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.247 local terms energy: -95.062702 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -239.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.689012 (E_RNA) where: Base-Base interactions energy: -157.298 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.421 local terms energy: -81.969834 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -14.346 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -133.700568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.700568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.700568 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -40.782 Base-Backbone interact. energy: 0.259 local terms energy: -81.922044 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -108.308479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.308479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.308479 (E_RNA) where: Base-Base interactions energy: -32.146 where: short stacking energy: -23.841 Base-Backbone interact. energy: -1.815 local terms energy: -74.347157 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: 2.963 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: 305 Temperature: 1.350000 Total energy: -106.246838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.246838 (E_RNA) where: Base-Base interactions energy: -39.865 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.297 local terms energy: -66.084867 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -397.118925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.118925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.118925 (E_RNA) where: Base-Base interactions energy: -279.089 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.002 local terms energy: -118.027737 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -35.348 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: 306 Temperature: 0.950000 Total energy: -392.001796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.001796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.001796 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.182 local terms energy: -127.832730 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -384.381464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.381464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381464 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.166 local terms energy: -118.270039 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -368.476957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.476957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.476957 (E_RNA) where: Base-Base interactions energy: -249.912 where: short stacking energy: -112.064 Base-Backbone interact. energy: 0.269 local terms energy: -118.834442 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -34.491 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: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -363.219145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.219145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.219145 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -101.276 Base-Backbone interact. energy: -0.068 local terms energy: -118.345789 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -288.270127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.270127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.270127 (E_RNA) where: Base-Base interactions energy: -194.355 where: short stacking energy: -77.174 Base-Backbone interact. energy: -0.286 local terms energy: -93.629770 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -13.663 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -219.821903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.821903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.821903 (E_RNA) where: Base-Base interactions energy: -138.902 where: short stacking energy: -64.529 Base-Backbone interact. energy: -0.182 local terms energy: -80.737566 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -10.795 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -125.681876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.681876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.681876 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -39.616 Base-Backbone interact. energy: -0.069 local terms energy: -78.577069 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.985 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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -125.079500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.079500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.079500 (E_RNA) where: Base-Base interactions energy: -47.786 where: short stacking energy: -44.343 Base-Backbone interact. energy: -1.368 local terms energy: -75.925377 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -172.810811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.810811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.810811 (E_RNA) where: Base-Base interactions energy: -104.448 where: short stacking energy: -54.609 Base-Backbone interact. energy: 9.825 local terms energy: -78.187316 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -7.306 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -395.583282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.583282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.583282 (E_RNA) where: Base-Base interactions energy: -271.939 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.001 local terms energy: -123.643514 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -388.314146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314146 (E_RNA) where: Base-Base interactions energy: -262.838 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.618 local terms energy: -124.857660 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -380.522915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522915 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -115.382 Base-Backbone interact. energy: -0.206 local terms energy: -118.833224 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -375.756723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756723 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.448 local terms energy: -116.609105 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -365.410390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.410390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410390 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.107 local terms energy: -112.966730 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -17.391 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -285.871075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.871075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.871075 (E_RNA) where: Base-Base interactions energy: -192.661 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.585 local terms energy: -92.624878 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -19.439 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: 307 Temperature: 1.200000 Total energy: -185.148843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.148843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.148843 (E_RNA) where: Base-Base interactions energy: -96.519 where: short stacking energy: -54.551 Base-Backbone interact. energy: -0.188 local terms energy: -88.442356 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -153.611281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.611281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.611281 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.164 local terms energy: -82.534364 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -124.183296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.183296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.183296 (E_RNA) where: Base-Base interactions energy: -52.051 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.205 local terms energy: -71.926766 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -8.827 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -117.484213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.484213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.484213 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -31.881 Base-Backbone interact. energy: -1.026 local terms energy: -76.309822 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: 1.323 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -389.409025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409025 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.003 local terms energy: -130.298651 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.927 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: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -390.111513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.111513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.111513 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.010 local terms energy: -124.973145 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -379.828536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.828536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.828536 (E_RNA) where: Base-Base interactions energy: -255.962 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.808 local terms energy: -123.058048 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -368.858821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.858821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.858821 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -108.067 Base-Backbone interact. energy: -0.041 local terms energy: -122.344300 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -361.404484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.404484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.404484 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.262 local terms energy: -106.172568 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -303.954374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.954374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.954374 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.128 local terms energy: -112.447911 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -24.930 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -149.643611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.643611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.643611 (E_RNA) where: Base-Base interactions energy: -75.022 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.528 local terms energy: -74.093793 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -16.184 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -179.160270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.160270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.160270 (E_RNA) where: Base-Base interactions energy: -97.543 where: short stacking energy: -48.282 Base-Backbone interact. energy: -1.915 local terms energy: -79.702813 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -7.341 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: 308 Temperature: 1.300000 Total energy: -118.589845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.589845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.589845 (E_RNA) where: Base-Base interactions energy: -38.999 where: short stacking energy: -35.370 Base-Backbone interact. energy: -0.205 local terms energy: -79.385267 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -12.276 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: 308 Temperature: 1.350000 Total energy: -99.891508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.891508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.891508 (E_RNA) where: Base-Base interactions energy: -31.000 where: short stacking energy: -27.392 Base-Backbone interact. energy: -0.382 local terms energy: -68.509384 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 0.678 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -399.041995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.041995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041995 (E_RNA) where: Base-Base interactions energy: -270.285 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.656 local terms energy: -128.101216 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.486 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -384.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.559427 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.141 local terms energy: -121.913375 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -19.926 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -376.997563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.997563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.997563 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.056 local terms energy: -115.191176 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -377.312762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.312762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.312762 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.815 local terms energy: -123.848843 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -358.778627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.778627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.778627 (E_RNA) where: Base-Base interactions energy: -241.128 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.060 local terms energy: -117.590573 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -297.622700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.622700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.622700 (E_RNA) where: Base-Base interactions energy: -197.595 where: short stacking energy: -78.929 Base-Backbone interact. energy: -0.565 local terms energy: -99.462091 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -138.874125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.874125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.874125 (E_RNA) where: Base-Base interactions energy: -59.374 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.223 local terms energy: -79.276997 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -10.661 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: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -110.235284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.235284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.235284 (E_RNA) where: Base-Base interactions energy: -33.649 where: short stacking energy: -33.220 Base-Backbone interact. energy: -1.189 local terms energy: -75.396965 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: 3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -280.699229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.699229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.699229 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -76.050 Base-Backbone interact. energy: -0.711 local terms energy: -90.671429 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -19.523 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -104.200362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.200362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.200362 (E_RNA) where: Base-Base interactions energy: -36.291 where: short stacking energy: -33.053 Base-Backbone interact. energy: -0.487 local terms energy: -67.422814 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -400.331117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.331117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.331117 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.005 local terms energy: -124.707440 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -379.626344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.626344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.626344 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.272 local terms energy: -121.508965 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -379.551543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.551543 (E_RNA) where: Base-Base interactions energy: -258.500 where: short stacking energy: -114.785 Base-Backbone interact. energy: -0.002 local terms energy: -121.050156 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -30.863 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -369.429573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.429573 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.015 local terms energy: -123.885386 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -365.947225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.947225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.947225 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -107.381 Base-Backbone interact. energy: -1.024 local terms energy: -111.750911 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -301.304317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.304317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.304317 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.554 local terms energy: -97.100103 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -182.333623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.333623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.333623 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -58.208 Base-Backbone interact. energy: 1.599 local terms energy: -81.261250 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -127.074285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.074285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.074285 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.665 local terms energy: -78.640409 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -243.608377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.608377 (E_RNA) where: Base-Base interactions energy: -172.604 where: short stacking energy: -61.065 Base-Backbone interact. energy: -1.277 local terms energy: -69.727722 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -9.511 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -109.660243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.660243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.660243 (E_RNA) where: Base-Base interactions energy: -45.995 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.301 local terms energy: -63.363990 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -393.741523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.741523 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -124.545 Base-Backbone interact. energy: -0.011 local terms energy: -127.472226 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.075 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -375.162466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.162466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162466 (E_RNA) where: Base-Base interactions energy: -256.090 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.132 local terms energy: -118.940570 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -32.254 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: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -378.428736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.428736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.428736 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.034 local terms energy: -127.009068 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -35.838 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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -373.107642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.107642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.107642 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.907 local terms energy: -121.256942 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -357.173996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173996 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.095 local terms energy: -115.240037 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -301.079173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.079173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.079173 (E_RNA) where: Base-Base interactions energy: -200.996 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.074 local terms energy: -100.008834 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -30.308 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -187.166824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.166824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.166824 (E_RNA) where: Base-Base interactions energy: -110.277 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.805 local terms energy: -76.083972 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -256.389043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.389043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.389043 (E_RNA) where: Base-Base interactions energy: -161.865 where: short stacking energy: -73.388 Base-Backbone interact. energy: -0.004 local terms energy: -94.519962 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -114.070440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.070440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.070440 (E_RNA) where: Base-Base interactions energy: -52.566 where: short stacking energy: -33.518 Base-Backbone interact. energy: -0.566 local terms energy: -60.938798 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -3.227 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -112.404130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.404130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.404130 (E_RNA) where: Base-Base interactions energy: -37.916 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.325 local terms energy: -74.162545 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -7.926 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: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -399.712674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.712674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.712674 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -120.345 Base-Backbone interact. energy: 0.170 local terms energy: -131.994242 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.770 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -385.478253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.478253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.478253 (E_RNA) where: Base-Base interactions energy: -259.540 where: short stacking energy: -123.193 Base-Backbone interact. energy: -0.000 local terms energy: -125.937836 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -372.256758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.256758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.256758 (E_RNA) where: Base-Base interactions energy: -254.555 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.990 local terms energy: -116.711303 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -364.616085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616085 (E_RNA) where: Base-Base interactions energy: -253.446 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.032 local terms energy: -111.138163 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -364.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877070 (E_RNA) where: Base-Base interactions energy: -250.989 where: short stacking energy: -107.061 Base-Backbone interact. energy: 0.931 local terms energy: -114.818743 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -33.142 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: 312 Temperature: 1.150000 Total energy: -291.040255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.040255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.040255 (E_RNA) where: Base-Base interactions energy: -189.716 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.961 local terms energy: -100.363151 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -265.998867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.998867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.998867 (E_RNA) where: Base-Base interactions energy: -178.541 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.562 local terms energy: -86.896496 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -178.521065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.521065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.521065 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.746 local terms energy: -70.650715 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -121.685375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.685375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.685375 (E_RNA) where: Base-Base interactions energy: -46.705 where: short stacking energy: -45.086 Base-Backbone interact. energy: -0.227 local terms energy: -74.753430 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -8.459 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: 312 Temperature: 1.350000 Total energy: -109.090754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.090754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.090754 (E_RNA) where: Base-Base interactions energy: -40.512 where: short stacking energy: -40.512 Base-Backbone interact. energy: -0.757 local terms energy: -67.820818 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -389.896703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.896703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.896703 (E_RNA) where: Base-Base interactions energy: -266.044 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.634 local terms energy: -123.218815 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -387.297928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297928 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -116.322 Base-Backbone interact. energy: -0.243 local terms energy: -128.800329 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -376.192766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192766 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -110.940 Base-Backbone interact. energy: -0.048 local terms energy: -115.670151 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -378.386866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386866 (E_RNA) where: Base-Base interactions energy: -257.772 where: short stacking energy: -105.693 Base-Backbone interact. energy: -0.958 local terms energy: -119.656611 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -358.235534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.235534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.235534 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.278 local terms energy: -108.479150 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.835 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -293.638585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.638585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.638585 (E_RNA) where: Base-Base interactions energy: -194.773 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.265 local terms energy: -98.600967 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -294.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.071663 (E_RNA) where: Base-Base interactions energy: -194.226 where: short stacking energy: -82.872 Base-Backbone interact. energy: -0.147 local terms energy: -99.698798 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -174.719649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.719649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.719649 (E_RNA) where: Base-Base interactions energy: -99.332 where: short stacking energy: -50.406 Base-Backbone interact. energy: -0.358 local terms energy: -75.030057 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -5.390 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -122.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.698537 (E_RNA) where: Base-Base interactions energy: -56.352 where: short stacking energy: -24.575 Base-Backbone interact. energy: -0.142 local terms energy: -66.204856 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -13.726 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -111.828567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828567 (E_RNA) where: Base-Base interactions energy: -38.789 where: short stacking energy: -34.888 Base-Backbone interact. energy: -0.369 local terms energy: -72.671223 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.023960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.023960 (E_RNA) where: Base-Base interactions energy: -252.303 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.288 local terms energy: -137.432351 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -38.862 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -387.952438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.952438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.952438 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.730 local terms energy: -125.215169 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -374.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.569143 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -116.516 Base-Backbone interact. energy: 0.226 local terms energy: -115.880294 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -369.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.922234 (E_RNA) where: Base-Base interactions energy: -248.586 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.296 local terms energy: -121.040762 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -364.998585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.998585 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -108.897 Base-Backbone interact. energy: -0.005 local terms energy: -116.850955 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -285.666203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.666203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666203 (E_RNA) where: Base-Base interactions energy: -202.857 where: short stacking energy: -80.964 Base-Backbone interact. energy: -0.234 local terms energy: -82.575181 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -304.459815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.459815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.459815 (E_RNA) where: Base-Base interactions energy: -200.457 where: short stacking energy: -85.159 Base-Backbone interact. energy: 0.021 local terms energy: -104.023879 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -168.467132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.467132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.467132 (E_RNA) where: Base-Base interactions energy: -86.864 where: short stacking energy: -47.292 Base-Backbone interact. energy: 0.794 local terms energy: -82.397493 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -179.153404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.153404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.153404 (E_RNA) where: Base-Base interactions energy: -96.544 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.105 local terms energy: -82.504330 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -9.711 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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -102.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.631224 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -40.110 Base-Backbone interact. energy: 1.313 local terms energy: -63.948610 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -1.111 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -395.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.397569 (E_RNA) where: Base-Base interactions energy: -274.192 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.010 local terms energy: -121.195320 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -35.775 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -374.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360519 (E_RNA) where: Base-Base interactions energy: -254.477 where: short stacking energy: -115.735 Base-Backbone interact. energy: -1.500 local terms energy: -118.383450 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -378.402134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.402134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.402134 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.598 local terms energy: -126.766232 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -19.279 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -364.396563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.396563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396563 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.644 local terms energy: -117.640397 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -13.229 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -362.480324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.480324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.480324 (E_RNA) where: Base-Base interactions energy: -250.408 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.029 local terms energy: -112.043745 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -289.799566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.799566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.799566 (E_RNA) where: Base-Base interactions energy: -190.783 where: short stacking energy: -80.329 Base-Backbone interact. energy: -1.349 local terms energy: -97.667910 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -294.849208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.849208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849208 (E_RNA) where: Base-Base interactions energy: -190.657 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.289 local terms energy: -103.903621 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -24.042 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -166.886832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.886832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.886832 (E_RNA) where: Base-Base interactions energy: -90.264 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.201 local terms energy: -76.422493 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -116.914361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.914361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.914361 (E_RNA) where: Base-Base interactions energy: -32.720 where: short stacking energy: -28.141 Base-Backbone interact. energy: -1.942 local terms energy: -82.252233 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -110.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.354689 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -35.414 Base-Backbone interact. energy: -0.038 local terms energy: -67.432616 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -398.147738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.147738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.147738 (E_RNA) where: Base-Base interactions energy: -268.875 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.003 local terms energy: -129.270092 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -385.627852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.627852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627852 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.006 local terms energy: -126.964710 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -376.478603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.478603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478603 (E_RNA) where: Base-Base interactions energy: -253.441 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.001 local terms energy: -123.037057 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -369.573638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.573638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.573638 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.081 local terms energy: -115.815744 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -371.956818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.956818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.956818 (E_RNA) where: Base-Base interactions energy: -250.411 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.472 local terms energy: -121.073911 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -291.227565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.227565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.227565 (E_RNA) where: Base-Base interactions energy: -190.568 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.429 local terms energy: -100.230586 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -282.206128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.206128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.206128 (E_RNA) where: Base-Base interactions energy: -174.691 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.546 local terms energy: -106.968982 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -182.709543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.709543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.709543 (E_RNA) where: Base-Base interactions energy: -99.079 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.104 local terms energy: -83.527345 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -107.202151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.202151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.202151 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -28.791 Base-Backbone interact. energy: -0.627 local terms energy: -71.547548 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.960 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -103.209112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.209112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.209112 (E_RNA) where: Base-Base interactions energy: -26.403 where: short stacking energy: -14.422 Base-Backbone interact. energy: -0.542 local terms energy: -76.263824 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -394.740814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.740814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.740814 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -112.253 Base-Backbone interact. energy: -2.586 local terms energy: -123.605259 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -36.937 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -382.645069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.645069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.645069 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.005 local terms energy: -120.119367 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -35.996 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -379.208024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.208024 (E_RNA) where: Base-Base interactions energy: -251.189 where: short stacking energy: -109.086 Base-Backbone interact. energy: -0.006 local terms energy: -128.013484 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -368.192128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.192128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.192128 (E_RNA) where: Base-Base interactions energy: -247.625 where: short stacking energy: -113.125 Base-Backbone interact. energy: 1.137 local terms energy: -121.703952 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -364.032829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.032829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.032829 (E_RNA) where: Base-Base interactions energy: -246.025 where: short stacking energy: -106.419 Base-Backbone interact. energy: -0.497 local terms energy: -117.510810 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -21.667 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -312.951091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.951091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.951091 (E_RNA) where: Base-Base interactions energy: -205.744 where: short stacking energy: -87.840 Base-Backbone interact. energy: -0.072 local terms energy: -107.135015 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -266.143078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.143078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.143078 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -78.134 Base-Backbone interact. energy: 0.168 local terms energy: -91.666076 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -183.053184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.053184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.053184 (E_RNA) where: Base-Base interactions energy: -110.429 where: short stacking energy: -45.375 Base-Backbone interact. energy: -0.031 local terms energy: -72.593631 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -162.084347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.084347 (E_RNA) where: Base-Base interactions energy: -78.264 where: short stacking energy: -50.253 Base-Backbone interact. energy: -0.165 local terms energy: -83.655396 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -11.909 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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -107.536222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.536222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.536222 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -29.995 Base-Backbone interact. energy: -0.150 local terms energy: -65.070204 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: 3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -385.569410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.569410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569410 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.808 local terms energy: -126.155223 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -35.798 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -383.813636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.813636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.813636 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -115.220 Base-Backbone interact. energy: -1.268 local terms energy: -128.304879 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -387.853632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853632 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.101 local terms energy: -124.888790 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -366.629215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.629215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.629215 (E_RNA) where: Base-Base interactions energy: -254.315 where: short stacking energy: -107.916 Base-Backbone interact. energy: 0.555 local terms energy: -112.868663 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -324.149718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.149718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.149718 (E_RNA) where: Base-Base interactions energy: -220.501 where: short stacking energy: -100.375 Base-Backbone interact. energy: -1.938 local terms energy: -101.711565 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -369.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.056616 (E_RNA) where: Base-Base interactions energy: -246.888 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.244 local terms energy: -121.924500 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -282.921152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.921152 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.200 local terms energy: -93.395340 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -23.586 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -184.207933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.207933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.207933 (E_RNA) where: Base-Base interactions energy: -95.936 where: short stacking energy: -54.646 Base-Backbone interact. energy: -0.135 local terms energy: -88.136756 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -12.414 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -117.192190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.192190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.192190 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -40.468 Base-Backbone interact. energy: 1.076 local terms energy: -72.714773 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -105.009795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.009795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.009795 (E_RNA) where: Base-Base interactions energy: -51.965 where: short stacking energy: -35.282 Base-Backbone interact. energy: -0.584 local terms energy: -52.461709 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -397.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535406 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.433 local terms energy: -129.996913 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -389.524183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.524183 (E_RNA) where: Base-Base interactions energy: -269.590 where: short stacking energy: -122.353 Base-Backbone interact. energy: -0.295 local terms energy: -119.639136 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -368.177554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177554 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.006 local terms energy: -110.145997 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -376.864522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.864522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.864522 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.647 local terms energy: -125.230287 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -293.334121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.334121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.334121 (E_RNA) where: Base-Base interactions energy: -174.406 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.001 local terms energy: -118.926484 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -30.166 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -358.947042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.947042 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -106.056 Base-Backbone interact. energy: 0.229 local terms energy: -113.988513 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -277.419430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.419430 (E_RNA) where: Base-Base interactions energy: -182.084 where: short stacking energy: -78.396 Base-Backbone interact. energy: 1.432 local terms energy: -96.768021 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -186.556287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.556287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.556287 (E_RNA) where: Base-Base interactions energy: -108.836 where: short stacking energy: -56.113 Base-Backbone interact. energy: -0.207 local terms energy: -77.512965 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -6.645 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -118.475961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.475961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.475961 (E_RNA) where: Base-Base interactions energy: -49.716 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.317 local terms energy: -68.443584 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -106.106739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.106739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.106739 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -36.926 Base-Backbone interact. energy: 0.130 local terms energy: -66.809223 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: 1.507 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: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -396.728547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.728547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.728547 (E_RNA) where: Base-Base interactions energy: -262.813 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.000 local terms energy: -133.914750 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -384.496330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.496330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.496330 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -119.308 Base-Backbone interact. energy: -0.123 local terms energy: -123.945971 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -371.030710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.030710 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.009 local terms energy: -118.635379 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -377.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474891 (E_RNA) where: Base-Base interactions energy: -263.667 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.423 local terms energy: -113.384337 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -333.649166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.649166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.649166 (E_RNA) where: Base-Base interactions energy: -222.926 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.164 local terms energy: -110.559257 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -15.410 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -258.619329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.619329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.619329 (E_RNA) where: Base-Base interactions energy: -167.484 where: short stacking energy: -71.898 Base-Backbone interact. energy: -0.460 local terms energy: -90.675862 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -292.834552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.834552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.834552 (E_RNA) where: Base-Base interactions energy: -203.795 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.930 local terms energy: -88.109449 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -27.565 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -123.119659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.119659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.119659 (E_RNA) where: Base-Base interactions energy: -57.166 where: short stacking energy: -33.630 Base-Backbone interact. energy: -0.654 local terms energy: -65.299259 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: 4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -103.691617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.691617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.691617 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -30.423 Base-Backbone interact. energy: 1.817 local terms energy: -72.333136 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -107.411493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.411493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411493 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -33.939 Base-Backbone interact. energy: -0.338 local terms energy: -68.731555 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -3.844 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: 321 Temperature: 0.900000 Total energy: -397.472355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.472355 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -113.377 Base-Backbone interact. energy: -0.467 local terms energy: -133.428062 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.542 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -379.150895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150895 (E_RNA) where: Base-Base interactions energy: -259.873 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.017 local terms energy: -119.261301 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -367.239161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.239161 (E_RNA) where: Base-Base interactions energy: -249.803 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.150 local terms energy: -117.285717 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -364.224368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.224368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.224368 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.422 local terms energy: -116.315192 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -29.106 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: 321 Temperature: 1.100000 Total energy: -374.769108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.769108 (E_RNA) where: Base-Base interactions energy: -250.081 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.600 local terms energy: -124.088190 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -297.862141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.862141 (E_RNA) where: Base-Base interactions energy: -196.788 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.152 local terms energy: -100.921967 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -278.117631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.117631 (E_RNA) where: Base-Base interactions energy: -181.638 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.158 local terms energy: -96.321012 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -20.659 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -131.016791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.016791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.016791 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.390 local terms energy: -63.733848 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: 6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -128.213557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.213557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.213557 (E_RNA) where: Base-Base interactions energy: -52.170 where: short stacking energy: -33.620 Base-Backbone interact. energy: 0.246 local terms energy: -76.289345 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -1.659 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -104.833157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.833157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.833157 (E_RNA) where: Base-Base interactions energy: -36.302 where: short stacking energy: -33.490 Base-Backbone interact. energy: 1.648 local terms energy: -70.179909 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -394.192224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.192224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.192224 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.031 local terms energy: -130.461781 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -388.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.177882 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.027 local terms energy: -126.329247 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -371.333264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.333264 (E_RNA) where: Base-Base interactions energy: -251.231 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.299 local terms energy: -119.803703 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -37.114 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -363.354267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354267 (E_RNA) where: Base-Base interactions energy: -251.424 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.007 local terms energy: -111.923196 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -364.824366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.824366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.824366 (E_RNA) where: Base-Base interactions energy: -242.733 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.037 local terms energy: -122.054819 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -34.717 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -295.222348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.222348 (E_RNA) where: Base-Base interactions energy: -194.363 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.103 local terms energy: -100.755993 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -299.458363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.458363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.458363 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -88.082 Base-Backbone interact. energy: -0.451 local terms energy: -99.010364 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -127.425393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.425393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.425393 (E_RNA) where: Base-Base interactions energy: -49.497 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.227 local terms energy: -77.701848 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -110.607289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.607289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.607289 (E_RNA) where: Base-Base interactions energy: -45.007 where: short stacking energy: -44.477 Base-Backbone interact. energy: -0.339 local terms energy: -65.261790 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -3.408 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: 322 Temperature: 1.350000 Total energy: -112.156448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.156448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.156448 (E_RNA) where: Base-Base interactions energy: -33.923 where: short stacking energy: -33.816 Base-Backbone interact. energy: 1.105 local terms energy: -79.338146 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -389.105214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.105214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.105214 (E_RNA) where: Base-Base interactions energy: -262.447 where: short stacking energy: -115.622 Base-Backbone interact. energy: -0.454 local terms energy: -126.203931 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -391.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.379469 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.546 local terms energy: -124.348821 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -373.062653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.062653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062653 (E_RNA) where: Base-Base interactions energy: -258.977 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.350 local terms energy: -113.735676 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -367.273516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273516 (E_RNA) where: Base-Base interactions energy: -250.652 where: short stacking energy: -113.594 Base-Backbone interact. energy: -0.161 local terms energy: -116.460853 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.765 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: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -368.977595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.977595 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -108.430 Base-Backbone interact. energy: -0.164 local terms energy: -114.817643 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.466 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: 323 Temperature: 1.150000 Total energy: -319.617737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.617737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.617737 (E_RNA) where: Base-Base interactions energy: -213.631 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.259 local terms energy: -105.727789 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -256.774387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.774387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.774387 (E_RNA) where: Base-Base interactions energy: -160.981 where: short stacking energy: -91.578 Base-Backbone interact. energy: -0.004 local terms energy: -95.789360 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -116.166820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.166820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.166820 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -43.900 Base-Backbone interact. energy: 0.409 local terms energy: -72.316893 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -115.764946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.764946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.764946 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.432 local terms energy: -72.278658 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -100.836992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.836992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.836992 (E_RNA) where: Base-Base interactions energy: -30.566 where: short stacking energy: -25.599 Base-Backbone interact. energy: -0.258 local terms energy: -70.012782 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -396.652019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.652019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.652019 (E_RNA) where: Base-Base interactions energy: -267.632 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.618 local terms energy: -128.402819 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -383.053631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.053631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.053631 (E_RNA) where: Base-Base interactions energy: -266.207 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.218 local terms energy: -116.629017 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.775 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -380.468593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.468593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468593 (E_RNA) where: Base-Base interactions energy: -251.667 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.046 local terms energy: -128.755283 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.395 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -367.269964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.269964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.269964 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -110.457 Base-Backbone interact. energy: -0.079 local terms energy: -117.262031 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -361.041367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.041367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.041367 (E_RNA) where: Base-Base interactions energy: -242.903 where: short stacking energy: -108.853 Base-Backbone interact. energy: -0.632 local terms energy: -117.507216 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -301.490738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.490738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.490738 (E_RNA) where: Base-Base interactions energy: -188.235 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.657 local terms energy: -112.599027 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -26.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -221.969496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.969496 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.660 local terms energy: -84.912304 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -120.603196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.603196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.603196 (E_RNA) where: Base-Base interactions energy: -54.552 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.328 local terms energy: -65.723904 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -167.520992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.520992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.520992 (E_RNA) where: Base-Base interactions energy: -87.813 where: short stacking energy: -54.619 Base-Backbone interact. energy: -0.160 local terms energy: -79.547872 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -14.084 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: 324 Temperature: 1.350000 Total energy: -116.914502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.914502 (E_RNA) where: Base-Base interactions energy: -49.677 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.675 local terms energy: -66.561886 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -390.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.913665 (E_RNA) where: Base-Base interactions energy: -263.489 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.050 local terms energy: -127.375462 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -383.215507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215507 (E_RNA) where: Base-Base interactions energy: -264.061 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.630 local terms energy: -118.524296 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -380.390983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.390983 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -111.974 Base-Backbone interact. energy: -0.004 local terms energy: -123.611986 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -385.140027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.140027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.140027 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.405 local terms energy: -126.343002 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.696 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -357.396787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396787 (E_RNA) where: Base-Base interactions energy: -245.925 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.062 local terms energy: -111.409658 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -304.367610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.367610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.367610 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.158 local terms energy: -102.531506 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -13.493 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -230.947873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.947873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.947873 (E_RNA) where: Base-Base interactions energy: -147.545 where: short stacking energy: -70.342 Base-Backbone interact. energy: -1.203 local terms energy: -82.199281 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -217.215400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.215400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.215400 (E_RNA) where: Base-Base interactions energy: -131.266 where: short stacking energy: -66.480 Base-Backbone interact. energy: -0.541 local terms energy: -85.408129 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -124.513579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.513579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513579 (E_RNA) where: Base-Base interactions energy: -37.619 where: short stacking energy: -34.870 Base-Backbone interact. energy: -0.428 local terms energy: -86.466983 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -5.670 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: 325 Temperature: 1.350000 Total energy: -101.290023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.290023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.290023 (E_RNA) where: Base-Base interactions energy: -34.196 where: short stacking energy: -32.653 Base-Backbone interact. energy: 0.040 local terms energy: -67.133953 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -6.455 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -394.708288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.708288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.708288 (E_RNA) where: Base-Base interactions energy: -267.493 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.873 local terms energy: -126.342343 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -378.370702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.370702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.370702 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.400 local terms energy: -128.413262 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -385.396357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.396357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.396357 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -113.377 Base-Backbone interact. energy: -0.031 local terms energy: -124.507945 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -375.562824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.562824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.562824 (E_RNA) where: Base-Base interactions energy: -254.717 where: short stacking energy: -110.185 Base-Backbone interact. energy: -0.816 local terms energy: -120.030076 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -371.095561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.095561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.095561 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.717 local terms energy: -119.350210 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -321.233977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.233977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.233977 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -94.892 Base-Backbone interact. energy: -1.575 local terms energy: -103.868752 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -26.452 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -228.743146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.743146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.743146 (E_RNA) where: Base-Base interactions energy: -138.666 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.110 local terms energy: -89.967199 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -11.932 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -232.350182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.350182 (E_RNA) where: Base-Base interactions energy: -154.349 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.167 local terms energy: -77.834781 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -6.923 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -123.382772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.382772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.382772 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -49.361 Base-Backbone interact. energy: -1.035 local terms energy: -69.899094 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -8.381 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: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -102.412336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.412336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.412336 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -33.999 Base-Backbone interact. energy: 0.451 local terms energy: -67.649842 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -398.103947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.103947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.103947 (E_RNA) where: Base-Base interactions energy: -268.848 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.305 local terms energy: -128.951012 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -392.983964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.983964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.983964 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.086 local terms energy: -128.136307 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -378.272750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.272750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.272750 (E_RNA) where: Base-Base interactions energy: -264.180 where: short stacking energy: -116.201 Base-Backbone interact. energy: -0.343 local terms energy: -113.749515 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -378.747049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.747049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.747049 (E_RNA) where: Base-Base interactions energy: -255.566 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.024 local terms energy: -123.157623 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -351.214227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.214227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.214227 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.660 local terms energy: -115.165661 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -319.704969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.704969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.704969 (E_RNA) where: Base-Base interactions energy: -213.533 where: short stacking energy: -98.900 Base-Backbone interact. energy: 0.584 local terms energy: -106.755724 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -28.015 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: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -244.979573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.979573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.979573 (E_RNA) where: Base-Base interactions energy: -161.102 where: short stacking energy: -58.626 Base-Backbone interact. energy: -0.928 local terms energy: -82.949901 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -289.088823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088823 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -86.820 Base-Backbone interact. energy: 0.171 local terms energy: -93.593450 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -123.053371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.053371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.053371 (E_RNA) where: Base-Base interactions energy: -32.641 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.411 local terms energy: -90.001195 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -133.614349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.614349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.614349 (E_RNA) where: Base-Base interactions energy: -59.725 where: short stacking energy: -45.708 Base-Backbone interact. energy: 4.098 local terms energy: -77.987639 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -389.844367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.844367 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.049 local terms energy: -126.526068 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -380.845865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.845865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.845865 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.157 local terms energy: -126.778965 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -371.107521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.107521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.107521 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -118.778 Base-Backbone interact. energy: -0.962 local terms energy: -109.434088 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.475 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -378.000203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.000203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.000203 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.005 local terms energy: -111.432547 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -357.064246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.064246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.064246 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.148 local terms energy: -114.177493 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -274.577210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.577210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.577210 (E_RNA) where: Base-Base interactions energy: -181.254 where: short stacking energy: -81.335 Base-Backbone interact. energy: 0.989 local terms energy: -94.311895 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -306.524162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.524162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.524162 (E_RNA) where: Base-Base interactions energy: -192.093 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.058 local terms energy: -114.373146 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -220.537227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.537227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.537227 (E_RNA) where: Base-Base interactions energy: -139.365 where: short stacking energy: -63.935 Base-Backbone interact. energy: -0.693 local terms energy: -80.479122 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -112.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.591454 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.119 local terms energy: -67.394149 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: 5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -99.357176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.357176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.357176 (E_RNA) where: Base-Base interactions energy: -30.511 where: short stacking energy: -29.464 Base-Backbone interact. energy: -1.110 local terms energy: -67.735842 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 7.860 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: 329 Temperature: 0.900000 Total energy: -395.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045510 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.722 local terms energy: -132.145434 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -385.613946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.613946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.613946 (E_RNA) where: Base-Base interactions energy: -265.819 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.001 local terms energy: -119.793522 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -367.506641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.506641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.506641 (E_RNA) where: Base-Base interactions energy: -250.427 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.094 local terms energy: -116.985816 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -18.326 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -373.027204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.027204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027204 (E_RNA) where: Base-Base interactions energy: -257.287 where: short stacking energy: -113.814 Base-Backbone interact. energy: -0.105 local terms energy: -115.635238 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -13.947 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -366.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712354 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.013 local terms energy: -124.984070 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.619 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -331.042174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.042174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.042174 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.859 local terms energy: -118.216343 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -263.717456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.717456 (E_RNA) where: Base-Base interactions energy: -179.681 where: short stacking energy: -80.725 Base-Backbone interact. energy: 0.751 local terms energy: -84.787209 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -17.853 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -239.438263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.438263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.438263 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -79.515 Base-Backbone interact. energy: 3.045 local terms energy: -82.538945 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -113.660470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.660470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.660470 (E_RNA) where: Base-Base interactions energy: -47.420 where: short stacking energy: -33.609 Base-Backbone interact. energy: 0.787 local terms energy: -67.027283 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -108.703404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.703404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.703404 (E_RNA) where: Base-Base interactions energy: -33.881 where: short stacking energy: -33.371 Base-Backbone interact. energy: -0.179 local terms energy: -74.643660 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -397.812948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.812948 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.576 local terms energy: -129.648904 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -400.442194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.442194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.442194 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -120.344 Base-Backbone interact. energy: -0.001 local terms energy: -126.539186 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.334 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: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -375.967734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967734 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.644 local terms energy: -118.414143 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -30.974 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: 330 Temperature: 1.050000 Total energy: -360.903588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903588 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.492 local terms energy: -108.741521 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -361.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429473 (E_RNA) where: Base-Base interactions energy: -248.952 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.043 local terms energy: -112.434658 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -334.477026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.477026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.477026 (E_RNA) where: Base-Base interactions energy: -216.178 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.543 local terms energy: -117.755437 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -239.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.370112 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.456 local terms energy: -86.392357 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -288.256977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.256977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.256977 (E_RNA) where: Base-Base interactions energy: -194.205 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.214 local terms energy: -93.838026 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -24.621 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -122.290805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.290805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.290805 (E_RNA) where: Base-Base interactions energy: -36.143 where: short stacking energy: -36.143 Base-Backbone interact. energy: -0.073 local terms energy: -86.075052 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.182 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -98.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.553572 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -29.300 Base-Backbone interact. energy: 0.438 local terms energy: -65.031988 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -1.300 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -389.578054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.578054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.578054 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.149 local terms energy: -122.195042 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -374.981995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.981995 (E_RNA) where: Base-Base interactions energy: -256.799 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.549 local terms energy: -117.634216 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -383.716636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.716636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716636 (E_RNA) where: Base-Base interactions energy: -272.867 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.530 local terms energy: -110.319686 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -34.487 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -367.137517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.137517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.137517 (E_RNA) where: Base-Base interactions energy: -247.796 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.555 local terms energy: -118.787262 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -379.200063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.200063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.200063 (E_RNA) where: Base-Base interactions energy: -259.143 where: short stacking energy: -121.398 Base-Backbone interact. energy: -0.144 local terms energy: -119.913103 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -324.580986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580986 (E_RNA) where: Base-Base interactions energy: -215.205 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.019 local terms energy: -109.357178 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -240.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.845236 (E_RNA) where: Base-Base interactions energy: -140.789 where: short stacking energy: -75.489 Base-Backbone interact. energy: -1.196 local terms energy: -98.860179 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -18.153 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -301.052069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.052069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.052069 (E_RNA) where: Base-Base interactions energy: -194.296 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.408 local terms energy: -106.348121 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -119.482194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.482194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.482194 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -30.486 Base-Backbone interact. energy: 0.410 local terms energy: -65.913321 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -6.716 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -103.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.564107 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -29.186 Base-Backbone interact. energy: -0.530 local terms energy: -67.854593 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -7.943 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -391.799857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.799857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.799857 (E_RNA) where: Base-Base interactions energy: -266.992 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.000 local terms energy: -124.807349 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -375.973654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.973654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.973654 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.118 local terms energy: -115.580751 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -376.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.782415 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.513 local terms energy: -119.063202 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -370.568568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.568568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.568568 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.239 local terms energy: -116.967478 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -374.043038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.043038 (E_RNA) where: Base-Base interactions energy: -252.814 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.102 local terms energy: -121.127767 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -312.707902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.707902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.707902 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.035 local terms energy: -94.247532 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -25.815 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: 332 Temperature: 1.200000 Total energy: -273.059479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.059479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.059479 (E_RNA) where: Base-Base interactions energy: -180.867 where: short stacking energy: -78.184 Base-Backbone interact. energy: -0.337 local terms energy: -91.855457 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -225.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.273984 (E_RNA) where: Base-Base interactions energy: -138.159 where: short stacking energy: -59.214 Base-Backbone interact. energy: 0.338 local terms energy: -87.452350 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -7.392 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -106.406086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.406086 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.148 local terms energy: -69.143383 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -107.209600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.209600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.209600 (E_RNA) where: Base-Base interactions energy: -38.716 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.227 local terms energy: -68.266402 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: 1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -392.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.642955 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.310 local terms energy: -132.464161 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.221 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: 333 Temperature: 0.950000 Total energy: -380.346124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346124 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.486 local terms energy: -127.922885 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -376.181822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.181822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.181822 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.833 local terms energy: -115.315159 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -363.301449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.301449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.301449 (E_RNA) where: Base-Base interactions energy: -243.715 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.539 local terms energy: -119.047404 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.505 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -365.206902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.206902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.206902 (E_RNA) where: Base-Base interactions energy: -249.092 where: short stacking energy: -112.001 Base-Backbone interact. energy: -0.148 local terms energy: -115.967274 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -328.629101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.629101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.629101 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -94.545 Base-Backbone interact. energy: -0.347 local terms energy: -106.008124 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -267.105713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.105713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.105713 (E_RNA) where: Base-Base interactions energy: -174.616 where: short stacking energy: -73.820 Base-Backbone interact. energy: -1.052 local terms energy: -91.437360 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -9.702 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -242.429762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.429762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.429762 (E_RNA) where: Base-Base interactions energy: -151.463 where: short stacking energy: -66.634 Base-Backbone interact. energy: -1.010 local terms energy: -89.956746 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -106.978791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.978791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.978791 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -25.617 Base-Backbone interact. energy: 0.005 local terms energy: -72.244842 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -102.954075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.954075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.954075 (E_RNA) where: Base-Base interactions energy: -30.478 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.227 local terms energy: -72.248996 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -395.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.380334 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.252 local terms energy: -129.885692 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -388.844304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.844304 (E_RNA) where: Base-Base interactions energy: -262.610 where: short stacking energy: -118.329 Base-Backbone interact. energy: -0.001 local terms energy: -126.233624 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -377.843687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.843687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.843687 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.366 local terms energy: -114.628232 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.170 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -371.298963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.298963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.298963 (E_RNA) where: Base-Base interactions energy: -253.927 where: short stacking energy: -120.378 Base-Backbone interact. energy: -0.359 local terms energy: -117.013125 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -35.977 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -339.646570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.646570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.646570 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.794 local terms energy: -110.980203 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -367.565533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.565533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.565533 (E_RNA) where: Base-Base interactions energy: -260.204 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.220 local terms energy: -107.142158 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -278.405593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.405593 (E_RNA) where: Base-Base interactions energy: -181.604 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.083 local terms energy: -96.718260 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -23.371 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -275.353091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.353091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.353091 (E_RNA) where: Base-Base interactions energy: -171.571 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.176 local terms energy: -103.605635 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -117.156194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.156194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.156194 (E_RNA) where: Base-Base interactions energy: -39.208 where: short stacking energy: -39.512 Base-Backbone interact. energy: 2.759 local terms energy: -80.707284 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -111.305525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.305525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.305525 (E_RNA) where: Base-Base interactions energy: -26.307 where: short stacking energy: -26.307 Base-Backbone interact. energy: -0.215 local terms energy: -84.784280 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -390.381026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.381026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381026 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.007 local terms energy: -121.510160 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -33.829 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -387.424560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.424560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424560 (E_RNA) where: Base-Base interactions energy: -260.670 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.607 local terms energy: -126.147042 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -389.118044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.118044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.118044 (E_RNA) where: Base-Base interactions energy: -264.651 where: short stacking energy: -122.577 Base-Backbone interact. energy: 0.153 local terms energy: -124.619777 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -39.021 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -373.749863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.749863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.749863 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.203 local terms energy: -117.444756 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -354.265748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.265748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265748 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.341 local terms energy: -108.944364 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -32.447 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: 335 Temperature: 1.150000 Total energy: -354.311519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.311519 (E_RNA) where: Base-Base interactions energy: -239.617 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.271 local terms energy: -114.423082 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -31.934 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -246.167408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.167408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.167408 (E_RNA) where: Base-Base interactions energy: -150.312 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.046 local terms energy: -95.809305 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -23.528 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -288.603922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.603922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.603922 (E_RNA) where: Base-Base interactions energy: -187.809 where: short stacking energy: -76.329 Base-Backbone interact. energy: 0.285 local terms energy: -101.079503 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -103.156151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.156151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.156151 (E_RNA) where: Base-Base interactions energy: -45.361 where: short stacking energy: -39.548 Base-Backbone interact. energy: 2.512 local terms energy: -60.306803 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -14.687 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: 335 Temperature: 1.350000 Total energy: -102.595676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.595676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.595676 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -36.899 Base-Backbone interact. energy: 0.160 local terms energy: -65.856885 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -10.068 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: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -391.756880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.756880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756880 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.027 local terms energy: -129.141003 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.071 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: 336 Temperature: 0.950000 Total energy: -370.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215465 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.111 local terms energy: -112.171956 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -390.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.776072 (E_RNA) where: Base-Base interactions energy: -277.115 where: short stacking energy: -122.988 Base-Backbone interact. energy: -0.490 local terms energy: -113.171874 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -376.811439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.811439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.811439 (E_RNA) where: Base-Base interactions energy: -258.020 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.804 local terms energy: -117.987675 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -369.023494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.023494 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -117.806 Base-Backbone interact. energy: -0.871 local terms energy: -107.654352 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.992 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: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -352.841665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.841665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.841665 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -105.199 Base-Backbone interact. energy: -1.064 local terms energy: -117.558602 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -295.700793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.700793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.700793 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.047 local terms energy: -103.489076 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -250.070191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.070191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.070191 (E_RNA) where: Base-Base interactions energy: -149.853 where: short stacking energy: -66.058 Base-Backbone interact. energy: 0.143 local terms energy: -100.360648 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -15.606 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -110.049546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.049546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.049546 (E_RNA) where: Base-Base interactions energy: -32.384 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.012 local terms energy: -77.653767 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -95.321434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.321434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.321434 (E_RNA) where: Base-Base interactions energy: -34.664 where: short stacking energy: -34.354 Base-Backbone interact. energy: -0.820 local terms energy: -59.837654 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -387.316883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316883 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.000 local terms energy: -123.676150 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -35.562 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -373.698380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.698380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.698380 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.061 local terms energy: -118.529296 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -374.314679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.314679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.314679 (E_RNA) where: Base-Base interactions energy: -254.709 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.415 local terms energy: -119.190434 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -366.538659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.538659 (E_RNA) where: Base-Base interactions energy: -252.975 where: short stacking energy: -101.684 Base-Backbone interact. energy: -0.272 local terms energy: -113.291598 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.528 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: 337 Temperature: 1.100000 Total energy: -366.673351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.673351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.673351 (E_RNA) where: Base-Base interactions energy: -253.123 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.321 local terms energy: -113.228649 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -352.081682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.081682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.081682 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.476 local terms energy: -109.589456 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -286.831920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.831920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.831920 (E_RNA) where: Base-Base interactions energy: -191.622 where: short stacking energy: -91.440 Base-Backbone interact. energy: -0.300 local terms energy: -94.909189 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.642 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -224.033976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.033976 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.377 local terms energy: -76.809579 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -110.536386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536386 (E_RNA) where: Base-Base interactions energy: -41.351 where: short stacking energy: -30.780 Base-Backbone interact. energy: 0.019 local terms energy: -69.204974 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -117.034166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.034166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.034166 (E_RNA) where: Base-Base interactions energy: -30.661 where: short stacking energy: -26.377 Base-Backbone interact. energy: -0.729 local terms energy: -85.643416 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -393.109634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.109634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.109634 (E_RNA) where: Base-Base interactions energy: -266.814 where: short stacking energy: -124.489 Base-Backbone interact. energy: -1.482 local terms energy: -124.813769 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -379.890878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.890878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.890878 (E_RNA) where: Base-Base interactions energy: -256.546 where: short stacking energy: -116.823 Base-Backbone interact. energy: -1.300 local terms energy: -122.044431 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.346 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -372.874029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874029 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.015 local terms energy: -122.596291 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -361.206534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.206534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.206534 (E_RNA) where: Base-Base interactions energy: -239.521 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.017 local terms energy: -121.667870 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -33.251 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -354.242734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.242734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.242734 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.272 local terms energy: -120.085039 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -359.869292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869292 (E_RNA) where: Base-Base interactions energy: -244.015 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.143 local terms energy: -115.710654 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -274.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.872035 (E_RNA) where: Base-Base interactions energy: -171.871 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.540 local terms energy: -102.461073 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -21.001 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -214.418274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.418274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.418274 (E_RNA) where: Base-Base interactions energy: -128.725 where: short stacking energy: -61.616 Base-Backbone interact. energy: -1.330 local terms energy: -84.363216 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -125.278655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.278655 (E_RNA) where: Base-Base interactions energy: -67.081 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.447 local terms energy: -57.750154 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: 1.030 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -105.700161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.700161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.700161 (E_RNA) where: Base-Base interactions energy: -32.803 where: short stacking energy: -24.514 Base-Backbone interact. energy: -0.347 local terms energy: -72.549788 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -8.138 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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -393.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.730334 (E_RNA) where: Base-Base interactions energy: -269.205 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.685 local terms energy: -123.840270 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -383.814597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.814597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.814597 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.287 local terms energy: -124.553635 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.304 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -365.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441040 (E_RNA) where: Base-Base interactions energy: -254.375 where: short stacking energy: -116.777 Base-Backbone interact. energy: -0.167 local terms energy: -110.899084 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -366.670732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.670732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.670732 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.284 local terms energy: -114.557583 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -361.868400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.868400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.868400 (E_RNA) where: Base-Base interactions energy: -251.588 where: short stacking energy: -111.074 Base-Backbone interact. energy: -0.979 local terms energy: -109.301699 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -346.762675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.762675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762675 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -86.055 Base-Backbone interact. energy: -1.088 local terms energy: -116.701702 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -289.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.679399 (E_RNA) where: Base-Base interactions energy: -185.730 where: short stacking energy: -72.585 Base-Backbone interact. energy: -1.118 local terms energy: -102.832099 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -26.225 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -176.095892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.095892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.095892 (E_RNA) where: Base-Base interactions energy: -97.125 where: short stacking energy: -50.075 Base-Backbone interact. energy: -0.263 local terms energy: -78.707621 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -116.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.836783 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.346 local terms energy: -80.265878 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.647 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -109.012475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.012475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.012475 (E_RNA) where: Base-Base interactions energy: -48.344 where: short stacking energy: -48.344 Base-Backbone interact. energy: -0.228 local terms energy: -60.439915 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -400.115826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.115826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.115826 (E_RNA) where: Base-Base interactions energy: -265.990 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.161 local terms energy: -133.964584 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -383.235388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.235388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235388 (E_RNA) where: Base-Base interactions energy: -267.268 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.027 local terms energy: -115.939827 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -377.587955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.587955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587955 (E_RNA) where: Base-Base interactions energy: -253.432 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.027 local terms energy: -124.128461 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -361.623596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.623596 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.243 local terms energy: -115.516768 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -354.086813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.086813 (E_RNA) where: Base-Base interactions energy: -250.099 where: short stacking energy: -106.086 Base-Backbone interact. energy: -1.065 local terms energy: -102.923387 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -352.918807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.918807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.918807 (E_RNA) where: Base-Base interactions energy: -240.186 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.242 local terms energy: -112.490085 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -287.698427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.698427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.698427 (E_RNA) where: Base-Base interactions energy: -189.655 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.950 local terms energy: -97.093500 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -145.942854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.942854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.942854 (E_RNA) where: Base-Base interactions energy: -70.362 where: short stacking energy: -51.241 Base-Backbone interact. energy: 1.618 local terms energy: -77.199295 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -7.084 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -118.743063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.743063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.743063 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -48.643 Base-Backbone interact. energy: 0.645 local terms energy: -69.806415 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -114.442558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.442558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.442558 (E_RNA) where: Base-Base interactions energy: -52.133 where: short stacking energy: -28.774 Base-Backbone interact. energy: -0.885 local terms energy: -61.425284 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -393.474536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.474536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.474536 (E_RNA) where: Base-Base interactions energy: -268.863 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.171 local terms energy: -124.440545 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.630 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -384.148640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.148640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148640 (E_RNA) where: Base-Base interactions energy: -254.695 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.002 local terms energy: -129.452152 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -372.019113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.019113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.019113 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.514 local terms energy: -119.071536 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -361.879840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.879840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.879840 (E_RNA) where: Base-Base interactions energy: -237.920 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.013 local terms energy: -123.946438 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -357.205327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.205327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.205327 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -110.034 Base-Backbone interact. energy: 0.729 local terms energy: -111.218044 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -333.919433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.919433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.919433 (E_RNA) where: Base-Base interactions energy: -232.853 where: short stacking energy: -105.568 Base-Backbone interact. energy: -0.490 local terms energy: -100.576478 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -302.994999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.994999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.994999 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -87.454 Base-Backbone interact. energy: 1.164 local terms energy: -92.033878 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -10.878 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -147.692447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.692447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.692447 (E_RNA) where: Base-Base interactions energy: -81.952 where: short stacking energy: -48.390 Base-Backbone interact. energy: -0.349 local terms energy: -65.392088 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -117.561129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.561129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.561129 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -33.195 Base-Backbone interact. energy: 0.233 local terms energy: -70.039942 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -9.969 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: 341 Temperature: 1.350000 Total energy: -107.328861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.328861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.328861 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.145 local terms energy: -64.783150 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -394.523392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.523392 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.149 local terms energy: -134.773875 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -378.853088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.853088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.853088 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.088 local terms energy: -120.210344 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -18.918 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -374.687329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.687329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.687329 (E_RNA) where: Base-Base interactions energy: -252.619 where: short stacking energy: -108.845 Base-Backbone interact. energy: -0.337 local terms energy: -121.731509 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -364.515144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.515144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.515144 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -116.673 Base-Backbone interact. energy: 0.627 local terms energy: -114.090099 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -20.210 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -353.827906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827906 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.402 local terms energy: -122.238889 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -31.438 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: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -355.905752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.905752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.905752 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.074 local terms energy: -108.717618 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -13.739 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: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -296.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.720081 (E_RNA) where: Base-Base interactions energy: -204.553 where: short stacking energy: -73.187 Base-Backbone interact. energy: 0.954 local terms energy: -93.120691 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -125.437274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.437274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.437274 (E_RNA) where: Base-Base interactions energy: -58.574 where: short stacking energy: -20.864 Base-Backbone interact. energy: -0.962 local terms energy: -65.901232 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -19.491 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -118.883659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.883659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.883659 (E_RNA) where: Base-Base interactions energy: -51.018 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.407 local terms energy: -67.459014 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -1.589 tors. eta vs tors. theta energy: -5.963 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -102.010396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.010396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.010396 (E_RNA) where: Base-Base interactions energy: -36.619 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.622 local terms energy: -64.769453 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -14.612 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: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -389.986830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.986830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.986830 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.812 local terms energy: -126.866668 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -381.643939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.643939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.643939 (E_RNA) where: Base-Base interactions energy: -260.783 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.026 local terms energy: -120.834711 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -374.992655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.992655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.992655 (E_RNA) where: Base-Base interactions energy: -258.007 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.331 local terms energy: -116.654588 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -370.922940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.922940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.922940 (E_RNA) where: Base-Base interactions energy: -252.493 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.006 local terms energy: -118.423851 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -359.736019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.736019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.736019 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.158 local terms energy: -109.902084 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -345.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.070435 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.032 local terms energy: -109.122628 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -264.494069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.494069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494069 (E_RNA) where: Base-Base interactions energy: -176.075 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.725 local terms energy: -87.694363 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -119.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.714266 (E_RNA) where: Base-Base interactions energy: -54.130 where: short stacking energy: -53.622 Base-Backbone interact. energy: -0.340 local terms energy: -65.244698 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -5.389 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -116.620453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.620453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.620453 (E_RNA) where: Base-Base interactions energy: -51.492 where: short stacking energy: -47.256 Base-Backbone interact. energy: 2.678 local terms energy: -67.807250 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.341822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.341822 (E_RNA) where: Base-Base interactions energy: -39.862 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.575 local terms energy: -67.904920 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: 8.397 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -386.142739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.142739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.142739 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.005 local terms energy: -127.607546 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -394.956678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956678 (E_RNA) where: Base-Base interactions energy: -268.216 where: short stacking energy: -116.747 Base-Backbone interact. energy: -1.254 local terms energy: -125.486871 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.664 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -374.480789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.480789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.480789 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.595 local terms energy: -124.947922 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -368.171914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.171914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.171914 (E_RNA) where: Base-Base interactions energy: -246.193 where: short stacking energy: -113.079 Base-Backbone interact. energy: -1.665 local terms energy: -120.314147 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -346.553709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.553709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.553709 (E_RNA) where: Base-Base interactions energy: -234.009 where: short stacking energy: -100.730 Base-Backbone interact. energy: -0.277 local terms energy: -112.267672 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -35.112 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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -358.364037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.364037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.364037 (E_RNA) where: Base-Base interactions energy: -245.699 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.069 local terms energy: -112.595695 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -219.634214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.634214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.634214 (E_RNA) where: Base-Base interactions energy: -130.959 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.320 local terms energy: -88.355057 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -118.134959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134959 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.272 local terms energy: -77.818605 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -12.088 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -129.138034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.138034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.138034 (E_RNA) where: Base-Base interactions energy: -59.550 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.721 local terms energy: -68.867087 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -104.187969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.187969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187969 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -37.455 Base-Backbone interact. energy: -1.110 local terms energy: -61.606383 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -394.041441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.041441 (E_RNA) where: Base-Base interactions energy: -275.597 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.922 local terms energy: -117.521935 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -390.530022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.530022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.530022 (E_RNA) where: Base-Base interactions energy: -256.679 where: short stacking energy: -113.139 Base-Backbone interact. energy: -1.622 local terms energy: -132.229390 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -38.153 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -379.906623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.906623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906623 (E_RNA) where: Base-Base interactions energy: -261.950 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.002 local terms energy: -117.955328 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -369.898696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.898696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.898696 (E_RNA) where: Base-Base interactions energy: -252.968 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.045 local terms energy: -116.885905 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -371.453803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.453803 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.104 local terms energy: -118.894334 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.991 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -362.047053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.047053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.047053 (E_RNA) where: Base-Base interactions energy: -244.542 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.281 local terms energy: -117.223713 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.640 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -193.145497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.145497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.145497 (E_RNA) where: Base-Base interactions energy: -107.521 where: short stacking energy: -56.779 Base-Backbone interact. energy: -1.173 local terms energy: -84.451616 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -128.787468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.787468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.787468 (E_RNA) where: Base-Base interactions energy: -47.940 where: short stacking energy: -41.310 Base-Backbone interact. energy: -1.252 local terms energy: -79.595130 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -5.918 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: 345 Temperature: 1.300000 Total energy: -123.958024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.958024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.958024 (E_RNA) where: Base-Base interactions energy: -52.098 where: short stacking energy: -50.046 Base-Backbone interact. energy: -0.996 local terms energy: -70.863975 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -99.544373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.544373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.544373 (E_RNA) where: Base-Base interactions energy: -27.480 where: short stacking energy: -21.850 Base-Backbone interact. energy: -0.526 local terms energy: -71.538183 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.877 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -393.736033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.736033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.736033 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.766 local terms energy: -130.876417 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -393.378095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378095 (E_RNA) where: Base-Base interactions energy: -262.628 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.664 local terms energy: -130.085478 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -39.153 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -372.773561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.773561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.773561 (E_RNA) where: Base-Base interactions energy: -252.077 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.065 local terms energy: -120.631307 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -370.501763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.501763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501763 (E_RNA) where: Base-Base interactions energy: -252.949 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.504 local terms energy: -117.048746 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -33.815 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: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -377.657191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.657191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657191 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.598 local terms energy: -117.430862 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -359.037925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.037925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.037925 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -112.453 Base-Backbone interact. energy: -0.043 local terms energy: -115.085377 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -14.173 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -186.430946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.430946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.430946 (E_RNA) where: Base-Base interactions energy: -99.308 where: short stacking energy: -50.741 Base-Backbone interact. energy: -0.221 local terms energy: -86.901274 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -131.196282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.196282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.196282 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -30.203 Base-Backbone interact. energy: 4.504 local terms energy: -83.694351 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -123.292004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.292004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.292004 (E_RNA) where: Base-Base interactions energy: -46.057 where: short stacking energy: -41.728 Base-Backbone interact. energy: -0.317 local terms energy: -76.918156 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -5.011 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -103.126698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.126698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.126698 (E_RNA) where: Base-Base interactions energy: -37.162 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.105 local terms energy: -65.859596 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -392.641538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.641538 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.189 local terms energy: -133.403116 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.516 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -385.057107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.057107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057107 (E_RNA) where: Base-Base interactions energy: -259.892 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.410 local terms energy: -124.754823 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -371.416298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.416298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.416298 (E_RNA) where: Base-Base interactions energy: -255.141 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.217 local terms energy: -116.058679 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -34.587 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: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -376.104321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.104321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.104321 (E_RNA) where: Base-Base interactions energy: -258.885 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.721 local terms energy: -116.498503 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -361.107723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.107723 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.950 local terms energy: -115.892051 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -337.296586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.296586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.296586 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.461 local terms energy: -108.391083 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -32.842 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -219.921503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.921503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.921503 (E_RNA) where: Base-Base interactions energy: -130.779 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.079 local terms energy: -89.063434 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -119.412206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.412206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.412206 (E_RNA) where: Base-Base interactions energy: -42.568 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.146 local terms energy: -76.698145 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -9.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -108.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.294046 (E_RNA) where: Base-Base interactions energy: -45.792 where: short stacking energy: -42.462 Base-Backbone interact. energy: 2.112 local terms energy: -64.614572 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -99.273586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.273586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.273586 (E_RNA) where: Base-Base interactions energy: -24.489 where: short stacking energy: -19.774 Base-Backbone interact. energy: -0.391 local terms energy: -74.393800 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: 0.785 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -386.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.443150 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.002 local terms energy: -123.671754 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -395.133753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.133753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.133753 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.490 local terms energy: -128.985731 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -380.365429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.365429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.365429 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -116.122 Base-Backbone interact. energy: -0.069 local terms energy: -126.460819 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -366.753957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753957 (E_RNA) where: Base-Base interactions energy: -251.050 where: short stacking energy: -110.124 Base-Backbone interact. energy: 0.279 local terms energy: -115.983250 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -340.149317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149317 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -105.287 Base-Backbone interact. energy: -0.114 local terms energy: -97.221371 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -353.797108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.797108 (E_RNA) where: Base-Base interactions energy: -253.215 where: short stacking energy: -103.688 Base-Backbone interact. energy: -0.108 local terms energy: -100.474263 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -239.622988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.622988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.622988 (E_RNA) where: Base-Base interactions energy: -150.530 where: short stacking energy: -65.799 Base-Backbone interact. energy: -1.180 local terms energy: -87.913479 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -9.725 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: 348 Temperature: 1.250000 Total energy: -119.928282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.928282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.928282 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -36.684 Base-Backbone interact. energy: -0.200 local terms energy: -82.033590 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -123.376213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.376213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.376213 (E_RNA) where: Base-Base interactions energy: -56.103 where: short stacking energy: -50.758 Base-Backbone interact. energy: -0.544 local terms energy: -66.728786 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -7.610 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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -110.427571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.427571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.427571 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -42.994 Base-Backbone interact. energy: 2.012 local terms energy: -69.445186 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -2.484 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: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -389.874511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.874511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.874511 (E_RNA) where: Base-Base interactions energy: -278.313 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.091 local terms energy: -111.471407 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -385.450603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450603 (E_RNA) where: Base-Base interactions energy: -268.522 where: short stacking energy: -117.199 Base-Backbone interact. energy: -1.116 local terms energy: -115.812042 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -380.646548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.646548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.646548 (E_RNA) where: Base-Base interactions energy: -255.153 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.040 local terms energy: -125.453625 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -369.269914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.269914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.269914 (E_RNA) where: Base-Base interactions energy: -249.793 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.000 local terms energy: -119.475979 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -348.945252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.945252 (E_RNA) where: Base-Base interactions energy: -233.747 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.486 local terms energy: -114.711738 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -360.243362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.243362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.243362 (E_RNA) where: Base-Base interactions energy: -250.668 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.398 local terms energy: -109.177640 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -261.434408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.434408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434408 (E_RNA) where: Base-Base interactions energy: -167.716 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.954 local terms energy: -92.763757 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -116.217081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.217081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.217081 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -40.753 Base-Backbone interact. energy: -1.279 local terms energy: -72.953764 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -3.811 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -114.018405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.018405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.018405 (E_RNA) where: Base-Base interactions energy: -42.264 where: short stacking energy: -41.011 Base-Backbone interact. energy: -0.345 local terms energy: -71.409122 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -109.573098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.573098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.573098 (E_RNA) where: Base-Base interactions energy: -35.989 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.388 local terms energy: -73.195888 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -392.788002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.788002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.788002 (E_RNA) where: Base-Base interactions energy: -274.176 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.018 local terms energy: -118.594439 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.294 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -385.271041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271041 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -122.621 Base-Backbone interact. energy: -0.011 local terms energy: -122.428059 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -374.686109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.686109 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.220 local terms energy: -118.102566 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -33.004 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -369.687558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.687558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.687558 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -104.959 Base-Backbone interact. energy: -1.006 local terms energy: -117.158358 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.984 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -361.818123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.818123 (E_RNA) where: Base-Base interactions energy: -248.148 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.179 local terms energy: -113.490502 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -360.677877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.677877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.677877 (E_RNA) where: Base-Base interactions energy: -250.045 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.050 local terms energy: -110.582941 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -241.384037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.384037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.384037 (E_RNA) where: Base-Base interactions energy: -157.894 where: short stacking energy: -62.448 Base-Backbone interact. energy: -0.240 local terms energy: -83.249334 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -13.692 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -118.968171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.968171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.968171 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.226 local terms energy: -73.420841 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -7.925 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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -111.233805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.233805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.233805 (E_RNA) where: Base-Base interactions energy: -36.676 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.745 local terms energy: -73.812610 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.953 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -121.829066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.829066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.829066 (E_RNA) where: Base-Base interactions energy: -47.808 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.021 local terms energy: -74.000572 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -396.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.454762 (E_RNA) where: Base-Base interactions energy: -267.800 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.531 local terms energy: -128.123186 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -387.828725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.828725 (E_RNA) where: Base-Base interactions energy: -260.175 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.728 local terms energy: -126.926656 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -373.893260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.893260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.893260 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -109.162 Base-Backbone interact. energy: -0.294 local terms energy: -111.861430 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -20.568 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -375.751258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751258 (E_RNA) where: Base-Base interactions energy: -249.931 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.037 local terms energy: -125.783243 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -364.207243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.207243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.207243 (E_RNA) where: Base-Base interactions energy: -255.072 where: short stacking energy: -103.639 Base-Backbone interact. energy: -0.007 local terms energy: -109.127788 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -31.195 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: 351 Temperature: 1.150000 Total energy: -359.372624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.372624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.372624 (E_RNA) where: Base-Base interactions energy: -240.925 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.088 local terms energy: -118.359854 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -237.633481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.633481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.633481 (E_RNA) where: Base-Base interactions energy: -142.162 where: short stacking energy: -69.461 Base-Backbone interact. energy: 0.680 local terms energy: -96.151347 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -120.916263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.916263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.916263 (E_RNA) where: Base-Base interactions energy: -46.170 where: short stacking energy: -46.170 Base-Backbone interact. energy: -0.159 local terms energy: -74.586795 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -121.015803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.015803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.015803 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.740 local terms energy: -76.509020 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.771708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.771708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.771708 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.384 local terms energy: -75.543164 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -392.076589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.076589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.076589 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -121.426 Base-Backbone interact. energy: -1.023 local terms energy: -127.685316 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -376.322728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.322728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.322728 (E_RNA) where: Base-Base interactions energy: -253.129 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.077 local terms energy: -123.116822 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -32.746 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -374.217974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.217974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.217974 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.671 local terms energy: -124.948592 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -371.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985148 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.207 local terms energy: -126.103197 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -367.693381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.693381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.693381 (E_RNA) where: Base-Base interactions energy: -248.203 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.581 local terms energy: -118.908982 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -33.293 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -346.158943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.158943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.158943 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.004 local terms energy: -109.221375 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -234.464103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.464103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.464103 (E_RNA) where: Base-Base interactions energy: -140.530 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.538 local terms energy: -93.396286 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -11.431 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -115.970676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.970676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.970676 (E_RNA) where: Base-Base interactions energy: -42.627 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.479 local terms energy: -72.864496 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -124.808596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.808596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.808596 (E_RNA) where: Base-Base interactions energy: -47.561 where: short stacking energy: -34.525 Base-Backbone interact. energy: -1.349 local terms energy: -75.898411 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -116.796848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.796848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.796848 (E_RNA) where: Base-Base interactions energy: -51.296 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.592 local terms energy: -64.909145 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -2.583 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -401.700499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.700499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.700499 (E_RNA) where: Base-Base interactions energy: -275.005 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.139 local terms energy: -126.557335 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -389.967937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.967937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.967937 (E_RNA) where: Base-Base interactions energy: -262.396 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.275 local terms energy: -127.296339 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -383.212600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.212600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212600 (E_RNA) where: Base-Base interactions energy: -258.909 where: short stacking energy: -106.983 Base-Backbone interact. energy: -0.682 local terms energy: -123.620874 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -373.726459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726459 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.043 local terms energy: -118.185205 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.196 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -372.761537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.761537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.761537 (E_RNA) where: Base-Base interactions energy: -256.738 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.223 local terms energy: -115.800294 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -358.382092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.382092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.382092 (E_RNA) where: Base-Base interactions energy: -240.957 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.422 local terms energy: -117.003393 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -275.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.393033 (E_RNA) where: Base-Base interactions energy: -176.151 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.014 local terms energy: -99.228164 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -24.528 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -115.982953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.982953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.982953 (E_RNA) where: Base-Base interactions energy: -41.075 where: short stacking energy: -38.567 Base-Backbone interact. energy: 0.350 local terms energy: -75.258571 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -117.988022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.988022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.988022 (E_RNA) where: Base-Base interactions energy: -51.178 where: short stacking energy: -23.482 Base-Backbone interact. energy: -0.300 local terms energy: -66.509054 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: 4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -108.130101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.130101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.130101 (E_RNA) where: Base-Base interactions energy: -27.594 where: short stacking energy: -25.890 Base-Backbone interact. energy: -0.117 local terms energy: -80.418967 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -17.347 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -395.892745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892745 (E_RNA) where: Base-Base interactions energy: -273.716 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.014 local terms energy: -122.161937 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -394.070922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.070922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070922 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.048 local terms energy: -133.860282 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -368.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.717289 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.527 local terms energy: -118.155408 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -375.349769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.349769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.349769 (E_RNA) where: Base-Base interactions energy: -249.888 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.026 local terms energy: -125.435951 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -364.272311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.272311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.272311 (E_RNA) where: Base-Base interactions energy: -249.216 where: short stacking energy: -106.641 Base-Backbone interact. energy: -1.543 local terms energy: -113.513358 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -360.419845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.419845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.419845 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -112.202 Base-Backbone interact. energy: -0.655 local terms energy: -111.289022 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -270.834252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.834252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.834252 (E_RNA) where: Base-Base interactions energy: -175.220 where: short stacking energy: -71.071 Base-Backbone interact. energy: -1.045 local terms energy: -94.568462 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.620 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -129.099610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.099610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.099610 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -37.466 Base-Backbone interact. energy: 0.814 local terms energy: -82.061698 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -108.181582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.181582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.181582 (E_RNA) where: Base-Base interactions energy: -42.559 where: short stacking energy: -34.256 Base-Backbone interact. energy: 0.224 local terms energy: -65.847301 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -12.359 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -99.174960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.174960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.174960 (E_RNA) where: Base-Base interactions energy: -30.409 where: short stacking energy: -25.584 Base-Backbone interact. energy: -1.479 local terms energy: -67.287296 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -2.864 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: 355 Temperature: 0.900000 Total energy: -388.469165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.469165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.469165 (E_RNA) where: Base-Base interactions energy: -268.322 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.175 local terms energy: -119.971989 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -388.155250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155250 (E_RNA) where: Base-Base interactions energy: -265.330 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.175 local terms energy: -122.649835 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -374.572345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.572345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.572345 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -116.418 Base-Backbone interact. energy: -2.201 local terms energy: -118.562260 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -19.876 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -364.886887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.886887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.886887 (E_RNA) where: Base-Base interactions energy: -253.691 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.035 local terms energy: -111.161119 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -360.948890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948890 (E_RNA) where: Base-Base interactions energy: -246.560 where: short stacking energy: -113.700 Base-Backbone interact. energy: 0.648 local terms energy: -115.037270 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -291.462510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.462510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.462510 (E_RNA) where: Base-Base interactions energy: -190.859 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.041 local terms energy: -100.562540 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -22.331 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -308.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852984 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.102 local terms energy: -99.758516 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -11.781 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -130.000907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.000907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000907 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.315 local terms energy: -71.639310 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -116.907979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.907979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.907979 (E_RNA) where: Base-Base interactions energy: -39.342 where: short stacking energy: -39.206 Base-Backbone interact. energy: -0.167 local terms energy: -77.399088 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -105.942412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.942412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.942412 (E_RNA) where: Base-Base interactions energy: -38.568 where: short stacking energy: -16.084 Base-Backbone interact. energy: -0.992 local terms energy: -66.383043 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -1.118 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -395.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721810 (E_RNA) where: Base-Base interactions energy: -260.854 where: short stacking energy: -121.606 Base-Backbone interact. energy: -1.074 local terms energy: -133.793713 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -385.185434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.185434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185434 (E_RNA) where: Base-Base interactions energy: -262.990 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.000 local terms energy: -122.194804 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.312 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: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -384.779696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.779696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.779696 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.244 local terms energy: -125.585240 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -39.385 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -368.627495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.627495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.627495 (E_RNA) where: Base-Base interactions energy: -250.802 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.027 local terms energy: -117.798799 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -366.659108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.659108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.659108 (E_RNA) where: Base-Base interactions energy: -247.787 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.200 local terms energy: -118.672490 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -307.497239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.497239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.497239 (E_RNA) where: Base-Base interactions energy: -208.044 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.122 local terms energy: -99.330583 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -311.749515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.749515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.749515 (E_RNA) where: Base-Base interactions energy: -207.614 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.043 local terms energy: -104.092001 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -24.496 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: 356 Temperature: 1.250000 Total energy: -129.973817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.973817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.973817 (E_RNA) where: Base-Base interactions energy: -54.514 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.777 local terms energy: -74.682610 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.508 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -137.041143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.041143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.041143 (E_RNA) where: Base-Base interactions energy: -75.595 where: short stacking energy: -41.766 Base-Backbone interact. energy: 0.653 local terms energy: -62.098224 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -114.580947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.580947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.580947 (E_RNA) where: Base-Base interactions energy: -46.152 where: short stacking energy: -28.214 Base-Backbone interact. energy: 0.005 local terms energy: -68.434301 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: 0.832 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -391.721984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.721984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.721984 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.001 local terms energy: -120.945588 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -379.169151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.169151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.169151 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.003 local terms energy: -113.285728 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -12.262 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -357.263396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.263396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263396 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -102.772 Base-Backbone interact. energy: -0.107 local terms energy: -116.775726 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.410 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -360.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805381 (E_RNA) where: Base-Base interactions energy: -244.473 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.006 local terms energy: -116.325660 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -33.213 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -351.717243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.717243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.717243 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.297 local terms energy: -116.121483 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -335.887859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.887859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.887859 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.887 local terms energy: -107.861720 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.008 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -296.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.212274 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.656 local terms energy: -87.896171 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -23.252 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -167.403698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.403698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.403698 (E_RNA) where: Base-Base interactions energy: -90.064 where: short stacking energy: -51.454 Base-Backbone interact. energy: -0.046 local terms energy: -77.293582 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -122.033597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.033597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.033597 (E_RNA) where: Base-Base interactions energy: -34.133 where: short stacking energy: -36.742 Base-Backbone interact. energy: -0.342 local terms energy: -87.559462 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -110.017343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.017343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.017343 (E_RNA) where: Base-Base interactions energy: -34.735 where: short stacking energy: -34.346 Base-Backbone interact. energy: 0.795 local terms energy: -76.077393 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -7.999 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -402.883245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.883245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.883245 (E_RNA) where: Base-Base interactions energy: -270.446 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.012 local terms energy: -132.425542 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.979 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: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -381.037771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.037771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.037771 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.039 local terms energy: -116.719382 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -374.880525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.880525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.880525 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.181 local terms energy: -117.968162 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -366.207216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.207216 (E_RNA) where: Base-Base interactions energy: -250.520 where: short stacking energy: -105.565 Base-Backbone interact. energy: -0.925 local terms energy: -114.762128 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -360.438088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.438088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.438088 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.924 local terms energy: -119.830878 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -348.289533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289533 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -103.709 Base-Backbone interact. energy: -0.433 local terms energy: -108.376061 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -317.918498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.918498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.918498 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.243 local terms energy: -98.445629 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -24.038 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -203.359999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.359999 (E_RNA) where: Base-Base interactions energy: -125.669 where: short stacking energy: -56.994 Base-Backbone interact. energy: -0.189 local terms energy: -77.502569 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -108.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.292755 (E_RNA) where: Base-Base interactions energy: -30.992 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.223 local terms energy: -77.078041 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -113.554673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.554673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.554673 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -47.574 Base-Backbone interact. energy: 0.213 local terms energy: -66.194401 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -397.814211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.814211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.814211 (E_RNA) where: Base-Base interactions energy: -268.067 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.001 local terms energy: -129.746705 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.411 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -379.972262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.972262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.972262 (E_RNA) where: Base-Base interactions energy: -253.315 where: short stacking energy: -105.728 Base-Backbone interact. energy: -1.082 local terms energy: -125.574882 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -373.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.142184 (E_RNA) where: Base-Base interactions energy: -253.180 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.122 local terms energy: -119.839555 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -367.246309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246309 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.023 local terms energy: -123.345498 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -33.592 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -370.540562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.540562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540562 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.632 local terms energy: -122.262023 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -349.854427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.854427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854427 (E_RNA) where: Base-Base interactions energy: -239.164 where: short stacking energy: -98.036 Base-Backbone interact. energy: -0.115 local terms energy: -110.575182 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -326.003639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.003639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.003639 (E_RNA) where: Base-Base interactions energy: -216.570 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.342 local terms energy: -109.091849 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -209.280781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280781 (E_RNA) where: Base-Base interactions energy: -109.781 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.453 local terms energy: -99.046469 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -122.106105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.106105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.106105 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.191 local terms energy: -75.255344 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -106.513253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.513253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.513253 (E_RNA) where: Base-Base interactions energy: -35.687 where: short stacking energy: -31.829 Base-Backbone interact. energy: -0.149 local terms energy: -70.677030 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: 6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -396.318582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.318582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.318582 (E_RNA) where: Base-Base interactions energy: -267.249 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.705 local terms energy: -128.364883 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.746 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -389.183591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.183591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183591 (E_RNA) where: Base-Base interactions energy: -264.062 where: short stacking energy: -114.109 Base-Backbone interact. energy: -0.293 local terms energy: -124.828329 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.847 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -373.767855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.767855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.767855 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.012 local terms energy: -121.397233 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -368.347695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.347695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.347695 (E_RNA) where: Base-Base interactions energy: -249.637 where: short stacking energy: -108.915 Base-Backbone interact. energy: -0.065 local terms energy: -118.646382 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -369.951029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.951029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.951029 (E_RNA) where: Base-Base interactions energy: -249.644 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.026 local terms energy: -120.281089 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.785 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: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -364.356916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.356916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.356916 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -113.664 Base-Backbone interact. energy: -0.042 local terms energy: -114.249702 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -298.426430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.426430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.426430 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.144 local terms energy: -104.291940 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -26.399 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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -186.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.977169 (E_RNA) where: Base-Base interactions energy: -107.639 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.597 local terms energy: -78.740507 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -114.312918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.312918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.312918 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -34.807 Base-Backbone interact. energy: 0.974 local terms energy: -73.006596 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -115.230268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.230268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.230268 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -44.488 Base-Backbone interact. energy: 0.378 local terms energy: -69.668764 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: 1.597 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -389.138494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.138494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.138494 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.029 local terms energy: -115.279064 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -387.607491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.607491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607491 (E_RNA) where: Base-Base interactions energy: -265.922 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.001 local terms energy: -121.684044 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -392.309113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.309113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.309113 (E_RNA) where: Base-Base interactions energy: -270.125 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.060 local terms energy: -122.123647 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -364.199746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.199746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.199746 (E_RNA) where: Base-Base interactions energy: -243.704 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.013 local terms energy: -120.483112 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -357.090878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.090878 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.069 local terms energy: -103.774285 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -354.224154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.224154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.224154 (E_RNA) where: Base-Base interactions energy: -246.520 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.324 local terms energy: -107.379283 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -16.149 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -316.862925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.862925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.862925 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -100.305 Base-Backbone interact. energy: -1.800 local terms energy: -95.678506 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -177.620904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.620904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.620904 (E_RNA) where: Base-Base interactions energy: -97.966 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.433 local terms energy: -79.221526 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -11.353 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -111.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.465811 (E_RNA) where: Base-Base interactions energy: -37.664 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.327 local terms energy: -73.475039 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -123.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.270219 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.509 local terms energy: -73.058073 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -9.215 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -391.742551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.742551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.742551 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.618 local terms energy: -126.964974 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -390.468967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.468967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.468967 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -119.474 Base-Backbone interact. energy: -0.002 local terms energy: -123.076160 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -371.789570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.789570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.789570 (E_RNA) where: Base-Base interactions energy: -255.898 where: short stacking energy: -115.572 Base-Backbone interact. energy: -1.216 local terms energy: -114.676104 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -375.456648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.456648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.456648 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -123.112 Base-Backbone interact. energy: -0.200 local terms energy: -118.250309 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -351.881263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.881263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.881263 (E_RNA) where: Base-Base interactions energy: -249.935 where: short stacking energy: -103.175 Base-Backbone interact. energy: -0.679 local terms energy: -101.267175 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -353.341414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.341414 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.196 local terms energy: -116.281700 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -311.880306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.880306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.880306 (E_RNA) where: Base-Base interactions energy: -214.218 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.128 local terms energy: -97.534292 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -22.376 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -183.847174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.847174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.847174 (E_RNA) where: Base-Base interactions energy: -108.472 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.102 local terms energy: -75.273340 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -113.543409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.543409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.543409 (E_RNA) where: Base-Base interactions energy: -42.184 where: short stacking energy: -40.584 Base-Backbone interact. energy: -0.220 local terms energy: -71.139432 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -110.460565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.460565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.460565 (E_RNA) where: Base-Base interactions energy: -35.812 where: short stacking energy: -30.459 Base-Backbone interact. energy: -0.116 local terms energy: -74.532927 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -388.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.813051 (E_RNA) where: Base-Base interactions energy: -264.616 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.264 local terms energy: -123.932656 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.115 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -376.044110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.044110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.044110 (E_RNA) where: Base-Base interactions energy: -259.710 where: short stacking energy: -111.401 Base-Backbone interact. energy: -0.101 local terms energy: -116.233561 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -389.113927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.113927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113927 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.001 local terms energy: -119.892295 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -358.791801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.791801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.791801 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.130 local terms energy: -122.757621 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -353.543919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.543919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.543919 (E_RNA) where: Base-Base interactions energy: -246.479 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.319 local terms energy: -106.745163 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.899 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: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -353.924474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.924474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.924474 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -102.792 Base-Backbone interact. energy: -0.203 local terms energy: -112.287655 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -303.109754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.109754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.109754 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -74.485 Base-Backbone interact. energy: -1.185 local terms energy: -95.465770 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -194.702457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.702457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.702457 (E_RNA) where: Base-Base interactions energy: -113.244 where: short stacking energy: -62.116 Base-Backbone interact. energy: 1.902 local terms energy: -83.361137 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -111.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.141806 (E_RNA) where: Base-Base interactions energy: -31.576 where: short stacking energy: -31.576 Base-Backbone interact. energy: -1.297 local terms energy: -78.268526 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -14.066 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -109.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.144120 (E_RNA) where: Base-Base interactions energy: -40.087 where: short stacking energy: -36.985 Base-Backbone interact. energy: 1.462 local terms energy: -70.518892 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -5.700 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: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -395.171036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171036 (E_RNA) where: Base-Base interactions energy: -263.677 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.175 local terms energy: -131.318287 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -380.562555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562555 (E_RNA) where: Base-Base interactions energy: -263.635 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.082 local terms energy: -116.844847 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -382.758112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.758112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.758112 (E_RNA) where: Base-Base interactions energy: -265.665 where: short stacking energy: -119.458 Base-Backbone interact. energy: -1.298 local terms energy: -115.795015 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -367.868164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.868164 (E_RNA) where: Base-Base interactions energy: -248.430 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.098 local terms energy: -119.340442 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -356.478007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.478007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.478007 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.021 local terms energy: -116.046817 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -352.800087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.800087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.800087 (E_RNA) where: Base-Base interactions energy: -248.468 where: short stacking energy: -112.232 Base-Backbone interact. energy: 0.639 local terms energy: -104.970953 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -321.438722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.438722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.438722 (E_RNA) where: Base-Base interactions energy: -212.946 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.618 local terms energy: -107.875409 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -183.597336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.597336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.597336 (E_RNA) where: Base-Base interactions energy: -99.884 where: short stacking energy: -57.835 Base-Backbone interact. energy: -0.294 local terms energy: -83.419711 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -16.223 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -113.906940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.906940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.906940 (E_RNA) where: Base-Base interactions energy: -45.101 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.454 local terms energy: -68.352257 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -115.155388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.155388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155388 (E_RNA) where: Base-Base interactions energy: -46.883 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.492 local terms energy: -67.780395 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -398.361836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.361836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.361836 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.037 local terms energy: -133.795121 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -387.998988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.998988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998988 (E_RNA) where: Base-Base interactions energy: -260.282 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.804 local terms energy: -126.912220 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.818 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -372.190614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.190614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190614 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.109 local terms energy: -120.382485 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.012 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: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -373.449489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.449489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449489 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.271 local terms energy: -117.819475 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.208 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -358.484080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.484080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.484080 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -108.460 Base-Backbone interact. energy: -0.093 local terms energy: -113.986384 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -343.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756398 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.007 local terms energy: -108.577151 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -323.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.605072 (E_RNA) where: Base-Base interactions energy: -212.469 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.043 local terms energy: -111.093108 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -28.485 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -131.972012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.972012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.972012 (E_RNA) where: Base-Base interactions energy: -54.605 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.134 local terms energy: -77.232273 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -107.062638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.062638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.062638 (E_RNA) where: Base-Base interactions energy: -30.060 where: short stacking energy: -23.602 Base-Backbone interact. energy: 0.251 local terms energy: -77.253267 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -107.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.146313 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.403 local terms energy: -74.558788 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -4.700 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -394.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.931050 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.665 local terms energy: -127.692761 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -38.546 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -385.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.515767 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.400 local terms energy: -121.813770 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.418 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -379.953094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.953094 (E_RNA) where: Base-Base interactions energy: -261.758 where: short stacking energy: -113.867 Base-Backbone interact. energy: 0.070 local terms energy: -118.264775 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -16.825 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -371.583000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.583000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583000 (E_RNA) where: Base-Base interactions energy: -247.601 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.010 local terms energy: -123.971820 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -360.930518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.930518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.930518 (E_RNA) where: Base-Base interactions energy: -239.516 where: short stacking energy: -106.373 Base-Backbone interact. energy: -0.092 local terms energy: -121.322523 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.546 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -338.964908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.964908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.964908 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -103.354 Base-Backbone interact. energy: -0.346 local terms energy: -112.843943 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -296.729801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.729801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.729801 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.049 local terms energy: -89.837819 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -126.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.256907 (E_RNA) where: Base-Base interactions energy: -52.978 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.105 local terms energy: -73.173627 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -3.403 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -130.379993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.379993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.379993 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -40.433 Base-Backbone interact. energy: -0.077 local terms energy: -82.500793 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -14.587 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: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -108.641202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.641202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.641202 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.165 local terms energy: -74.416568 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -1.070 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -394.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.930249 (E_RNA) where: Base-Base interactions energy: -272.120 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.315 local terms energy: -122.494997 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -380.752137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.752137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.752137 (E_RNA) where: Base-Base interactions energy: -259.604 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.441 local terms energy: -120.707246 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -367.960523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960523 (E_RNA) where: Base-Base interactions energy: -249.402 where: short stacking energy: -114.208 Base-Backbone interact. energy: 0.405 local terms energy: -118.963183 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -372.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.656017 (E_RNA) where: Base-Base interactions energy: -255.961 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.235 local terms energy: -116.460387 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -360.455243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.455243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.455243 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -105.565 Base-Backbone interact. energy: -0.048 local terms energy: -118.943893 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -330.760029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.760029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.760029 (E_RNA) where: Base-Base interactions energy: -217.504 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.092 local terms energy: -113.163488 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -349.338844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.338844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.338844 (E_RNA) where: Base-Base interactions energy: -235.857 where: short stacking energy: -99.505 Base-Backbone interact. energy: 0.046 local terms energy: -113.527375 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -129.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.006540 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.274 local terms energy: -85.775532 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -10.546 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -119.299137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.299137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.299137 (E_RNA) where: Base-Base interactions energy: -60.675 where: short stacking energy: -42.767 Base-Backbone interact. energy: -0.139 local terms energy: -58.485563 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -2.605 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -103.244304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.244304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.244304 (E_RNA) where: Base-Base interactions energy: -31.046 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.374 local terms energy: -71.824167 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.519 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -395.229438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.229438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.229438 (E_RNA) where: Base-Base interactions energy: -268.804 where: short stacking energy: -123.014 Base-Backbone interact. energy: -0.098 local terms energy: -126.327798 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -383.181610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.181610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.181610 (E_RNA) where: Base-Base interactions energy: -255.909 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.035 local terms energy: -127.236738 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -372.025788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.025788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025788 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -114.410 Base-Backbone interact. energy: -1.266 local terms energy: -119.722946 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -367.317123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.317123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317123 (E_RNA) where: Base-Base interactions energy: -248.889 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.111 local terms energy: -118.317220 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -367.326211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.326211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.326211 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.029 local terms energy: -117.802028 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -316.539533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.539533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.539533 (E_RNA) where: Base-Base interactions energy: -214.977 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.157 local terms energy: -101.405115 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -304.737751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.737751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.737751 (E_RNA) where: Base-Base interactions energy: -198.904 where: short stacking energy: -98.935 Base-Backbone interact. energy: 0.428 local terms energy: -106.261994 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -123.464395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.464395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.464395 (E_RNA) where: Base-Base interactions energy: -60.593 where: short stacking energy: -36.308 Base-Backbone interact. energy: 1.874 local terms energy: -64.744929 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -115.301144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301144 (E_RNA) where: Base-Base interactions energy: -44.500 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.331 local terms energy: -70.470475 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -140.084350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.084350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.084350 (E_RNA) where: Base-Base interactions energy: -68.656 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.032 local terms energy: -71.396613 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -391.967855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967855 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.026 local terms energy: -128.839542 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -20.877 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: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -383.259361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.259361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.259361 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -112.732 Base-Backbone interact. energy: -0.163 local terms energy: -126.117724 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -371.902305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.902305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.902305 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.210 local terms energy: -119.357891 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -375.857314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857314 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.015 local terms energy: -115.286180 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -354.945043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.945043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.945043 (E_RNA) where: Base-Base interactions energy: -238.682 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.016 local terms energy: -116.247376 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -318.023189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.023189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.023189 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.602 local terms energy: -90.028054 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -24.613 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -299.873543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.873543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.873543 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -92.352 Base-Backbone interact. energy: -0.654 local terms energy: -100.721945 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -115.611847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.611847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.611847 (E_RNA) where: Base-Base interactions energy: -48.979 where: short stacking energy: -37.077 Base-Backbone interact. energy: -0.174 local terms energy: -66.458548 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -115.639849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.639849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.639849 (E_RNA) where: Base-Base interactions energy: -40.120 where: short stacking energy: -31.533 Base-Backbone interact. energy: 0.095 local terms energy: -75.615052 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -116.725125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.725125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.725125 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -45.040 Base-Backbone interact. energy: 3.192 local terms energy: -73.961764 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -392.123699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.123699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.123699 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.023 local terms energy: -132.435234 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -38.349 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -388.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.846553 (E_RNA) where: Base-Base interactions energy: -276.601 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.020 local terms energy: -112.225100 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -372.331672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.331672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.331672 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.041 local terms energy: -121.064500 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.678 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -369.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.939112 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.029 local terms energy: -117.611521 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -360.346604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.346604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.346604 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.050 local terms energy: -111.963520 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -329.323859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.323859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.323859 (E_RNA) where: Base-Base interactions energy: -228.128 where: short stacking energy: -99.584 Base-Backbone interact. energy: 0.995 local terms energy: -102.190753 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -317.929907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929907 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -95.420 Base-Backbone interact. energy: -0.011 local terms energy: -110.573584 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -121.650524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.650524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.650524 (E_RNA) where: Base-Base interactions energy: -58.754 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.307 local terms energy: -62.589998 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -125.510734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.510734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.510734 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -55.041 Base-Backbone interact. energy: -0.287 local terms energy: -65.583070 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -114.036084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.036084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036084 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -34.132 Base-Backbone interact. energy: 0.162 local terms energy: -68.601273 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -395.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.581812 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.023 local terms energy: -130.117967 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -387.725545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.725545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.725545 (E_RNA) where: Base-Base interactions energy: -264.348 where: short stacking energy: -117.176 Base-Backbone interact. energy: 0.683 local terms energy: -124.060077 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -361.042706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.042706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.042706 (E_RNA) where: Base-Base interactions energy: -249.791 where: short stacking energy: -101.833 Base-Backbone interact. energy: -0.274 local terms energy: -110.977064 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -31.233 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: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -374.518526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.518526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.518526 (E_RNA) where: Base-Base interactions energy: -253.663 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.070 local terms energy: -120.784958 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -367.777898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.777898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.777898 (E_RNA) where: Base-Base interactions energy: -248.827 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.028 local terms energy: -118.923027 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -334.392681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.392681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.392681 (E_RNA) where: Base-Base interactions energy: -222.540 where: short stacking energy: -96.881 Base-Backbone interact. energy: -0.924 local terms energy: -110.927943 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -301.149529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.149529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149529 (E_RNA) where: Base-Base interactions energy: -212.639 where: short stacking energy: -81.421 Base-Backbone interact. energy: 5.152 local terms energy: -93.662222 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -140.969145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.969145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.969145 (E_RNA) where: Base-Base interactions energy: -75.370 where: short stacking energy: -52.425 Base-Backbone interact. energy: -0.111 local terms energy: -65.487560 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -7.309 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -111.581157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.581157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.581157 (E_RNA) where: Base-Base interactions energy: -38.230 where: short stacking energy: -31.944 Base-Backbone interact. energy: -0.079 local terms energy: -73.271931 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -118.740691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.740691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.740691 (E_RNA) where: Base-Base interactions energy: -48.546 where: short stacking energy: -30.035 Base-Backbone interact. energy: -0.418 local terms energy: -69.776952 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -12.078 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -388.652741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.652741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.652741 (E_RNA) where: Base-Base interactions energy: -272.877 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.004 local terms energy: -115.771741 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -384.929296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929296 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -112.448 Base-Backbone interact. energy: 0.383 local terms energy: -119.670145 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -18.381 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -374.009094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.009094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009094 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -102.266 Base-Backbone interact. energy: 0.582 local terms energy: -118.852608 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -356.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.178825 (E_RNA) where: Base-Base interactions energy: -248.204 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.525 local terms energy: -107.449877 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -27.911 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -360.716866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.716866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.716866 (E_RNA) where: Base-Base interactions energy: -241.990 where: short stacking energy: -109.784 Base-Backbone interact. energy: 0.330 local terms energy: -119.056310 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -338.638014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.638014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.638014 (E_RNA) where: Base-Base interactions energy: -222.905 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.242 local terms energy: -115.490416 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -324.888340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.888340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.888340 (E_RNA) where: Base-Base interactions energy: -224.435 where: short stacking energy: -90.223 Base-Backbone interact. energy: -0.266 local terms energy: -100.187347 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -25.053 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -118.018380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.018380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.018380 (E_RNA) where: Base-Base interactions energy: -39.383 where: short stacking energy: -26.583 Base-Backbone interact. energy: -0.705 local terms energy: -77.929999 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -115.393812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.393812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.393812 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -40.889 Base-Backbone interact. energy: 0.216 local terms energy: -66.374688 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -0.767 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: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -124.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.824974 (E_RNA) where: Base-Base interactions energy: -58.616 where: short stacking energy: -26.998 Base-Backbone interact. energy: 0.063 local terms energy: -66.271370 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: 4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -396.105171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.105171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.105171 (E_RNA) where: Base-Base interactions energy: -269.467 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.189 local terms energy: -126.449169 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -381.308932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.308932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.308932 (E_RNA) where: Base-Base interactions energy: -254.493 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.066 local terms energy: -126.749908 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.939 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -375.874658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.874658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.874658 (E_RNA) where: Base-Base interactions energy: -251.661 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.003 local terms energy: -124.209877 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -379.420429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.420429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.420429 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.269 local terms energy: -120.550795 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -356.047943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.047943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.047943 (E_RNA) where: Base-Base interactions energy: -244.297 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.305 local terms energy: -111.445905 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -337.486628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.486628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.486628 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.762 local terms energy: -105.561234 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -24.417 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: 373 Temperature: 1.200000 Total energy: -326.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.069497 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.002 local terms energy: -93.725500 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -29.222 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: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -120.950715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.950715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.950715 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -26.635 Base-Backbone interact. energy: 0.627 local terms energy: -80.131989 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -2.793 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -118.274438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.274438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.274438 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -49.014 Base-Backbone interact. energy: -0.253 local terms energy: -64.237106 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -99.715619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.715619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.715619 (E_RNA) where: Base-Base interactions energy: -31.989 where: short stacking energy: -31.385 Base-Backbone interact. energy: 0.118 local terms energy: -67.844306 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -387.532292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532292 (E_RNA) where: Base-Base interactions energy: -263.342 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.489 local terms energy: -123.702082 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -37.493 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: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -390.797426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.797426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.797426 (E_RNA) where: Base-Base interactions energy: -266.755 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.818 local terms energy: -123.223788 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -367.279363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.279363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.279363 (E_RNA) where: Base-Base interactions energy: -252.575 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.092 local terms energy: -114.612152 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -14.520 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -365.237379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.237379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.237379 (E_RNA) where: Base-Base interactions energy: -242.429 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.350 local terms energy: -122.457818 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -361.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.054767 (E_RNA) where: Base-Base interactions energy: -243.352 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.453 local terms energy: -117.250503 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -334.198003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.198003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.198003 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -97.220 Base-Backbone interact. energy: -0.323 local terms energy: -106.003005 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -311.043533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.043533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.043533 (E_RNA) where: Base-Base interactions energy: -205.406 where: short stacking energy: -88.769 Base-Backbone interact. energy: -0.026 local terms energy: -105.611178 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.998 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -137.155523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.155523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.155523 (E_RNA) where: Base-Base interactions energy: -64.683 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.070 local terms energy: -72.402661 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -2.540 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -122.564291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.564291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.564291 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -46.346 Base-Backbone interact. energy: -0.059 local terms energy: -72.273275 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -112.371793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.371793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.371793 (E_RNA) where: Base-Base interactions energy: -34.558 where: short stacking energy: -34.558 Base-Backbone interact. energy: -1.297 local terms energy: -76.516151 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -390.012794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.012794 (E_RNA) where: Base-Base interactions energy: -270.578 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.477 local terms energy: -118.958524 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -384.405196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405196 (E_RNA) where: Base-Base interactions energy: -258.769 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.412 local terms energy: -125.223916 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -385.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.288553 (E_RNA) where: Base-Base interactions energy: -262.912 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.077 local terms energy: -122.299876 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.180 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -369.918666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.918666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.918666 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.467 local terms energy: -115.150339 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -357.790446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.790446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.790446 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.096 local terms energy: -110.544394 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -308.197512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.197512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197512 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.307 local terms energy: -118.717448 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -334.436116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.436116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.436116 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.065 local terms energy: -102.002484 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -126.720459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720459 (E_RNA) where: Base-Base interactions energy: -44.862 where: short stacking energy: -42.332 Base-Backbone interact. energy: -0.362 local terms energy: -81.496710 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.447 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: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -133.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.561516 (E_RNA) where: Base-Base interactions energy: -59.170 where: short stacking energy: -34.559 Base-Backbone interact. energy: -0.469 local terms energy: -73.922369 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -104.243085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.243085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.243085 (E_RNA) where: Base-Base interactions energy: -40.168 where: short stacking energy: -29.190 Base-Backbone interact. energy: 0.526 local terms energy: -64.600526 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -397.884813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.884813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.884813 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -121.149 Base-Backbone interact. energy: 0.338 local terms energy: -131.290776 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -388.302090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.302090 (E_RNA) where: Base-Base interactions energy: -270.347 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.045 local terms energy: -117.910068 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.596 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -382.272603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.272603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.272603 (E_RNA) where: Base-Base interactions energy: -256.551 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.000 local terms energy: -125.720995 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -372.096913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.096913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096913 (E_RNA) where: Base-Base interactions energy: -251.546 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.230 local terms energy: -120.321107 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -365.806524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.806524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.806524 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.001 local terms energy: -116.685636 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -322.061492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.061492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.061492 (E_RNA) where: Base-Base interactions energy: -206.336 where: short stacking energy: -94.149 Base-Backbone interact. energy: 0.414 local terms energy: -116.139175 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -325.998239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.998239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998239 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.127 local terms energy: -101.270250 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -23.082 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -127.546263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.546263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.546263 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -47.656 Base-Backbone interact. energy: 1.123 local terms energy: -69.274903 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -10.925 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -130.615036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.615036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.615036 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.365 local terms energy: -65.649634 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -12.855 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -104.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.339854 (E_RNA) where: Base-Base interactions energy: -23.858 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.378 local terms energy: -80.104469 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -395.131305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.131305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131305 (E_RNA) where: Base-Base interactions energy: -262.123 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.001 local terms energy: -133.007388 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -383.819468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.819468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819468 (E_RNA) where: Base-Base interactions energy: -262.581 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.895 local terms energy: -120.343672 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -382.894141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.894141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894141 (E_RNA) where: Base-Base interactions energy: -264.263 where: short stacking energy: -123.755 Base-Backbone interact. energy: -0.058 local terms energy: -118.573734 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -371.832355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.832355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832355 (E_RNA) where: Base-Base interactions energy: -251.717 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.492 local terms energy: -119.622878 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -369.602035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.602035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.602035 (E_RNA) where: Base-Base interactions energy: -249.702 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.006 local terms energy: -119.893890 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -32.293 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -318.013587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.013587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.013587 (E_RNA) where: Base-Base interactions energy: -222.197 where: short stacking energy: -85.350 Base-Backbone interact. energy: -0.783 local terms energy: -95.034058 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -20.133 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: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -337.401501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.401501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401501 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.285 local terms energy: -100.893426 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -120.594685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.594685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.594685 (E_RNA) where: Base-Base interactions energy: -57.117 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.387 local terms energy: -63.090469 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -12.450 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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -115.587647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.587647 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.160 local terms energy: -75.226987 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -1.726 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: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -107.192394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.192394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.192394 (E_RNA) where: Base-Base interactions energy: -36.648 where: short stacking energy: -30.193 Base-Backbone interact. energy: -0.310 local terms energy: -70.234666 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -391.268737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.268737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.268737 (E_RNA) where: Base-Base interactions energy: -263.229 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.006 local terms energy: -128.033748 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -382.886850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.886850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.886850 (E_RNA) where: Base-Base interactions energy: -252.867 where: short stacking energy: -111.587 Base-Backbone interact. energy: -0.244 local terms energy: -129.776183 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -17.406 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: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -360.933406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.933406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.933406 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -105.894 Base-Backbone interact. energy: -0.561 local terms energy: -118.804612 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -30.684 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -371.886762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.886762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.886762 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -118.426 Base-Backbone interact. energy: -0.247 local terms energy: -114.543460 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -17.091 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -357.631297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.631297 (E_RNA) where: Base-Base interactions energy: -249.413 where: short stacking energy: -104.019 Base-Backbone interact. energy: 0.653 local terms energy: -108.871990 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -322.925635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.925635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.925635 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.157 local terms energy: -94.557627 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -351.347853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.347853 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.004 local terms energy: -104.446464 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -123.483963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.483963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.483963 (E_RNA) where: Base-Base interactions energy: -47.638 where: short stacking energy: -37.308 Base-Backbone interact. energy: 0.297 local terms energy: -76.142523 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -112.795686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.795686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.795686 (E_RNA) where: Base-Base interactions energy: -42.540 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.076 local terms energy: -70.179713 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -107.236010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.236010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236010 (E_RNA) where: Base-Base interactions energy: -30.968 where: short stacking energy: -14.779 Base-Backbone interact. energy: -0.429 local terms energy: -75.839103 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -388.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326325 (E_RNA) where: Base-Base interactions energy: -265.248 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.033 local terms energy: -123.045370 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -384.994003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.994003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.994003 (E_RNA) where: Base-Base interactions energy: -271.223 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.084 local terms energy: -113.687397 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -368.610009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.610009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.610009 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.646 local terms energy: -123.076229 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -34.186 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -364.165470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.165470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.165470 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -111.421 Base-Backbone interact. energy: -0.000 local terms energy: -117.120223 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -33.571 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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -368.229016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.229016 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.026 local terms energy: -110.193436 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -36.671 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -352.699402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.699402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.699402 (E_RNA) where: Base-Base interactions energy: -239.824 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.123 local terms energy: -112.752441 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -308.956967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.956967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.956967 (E_RNA) where: Base-Base interactions energy: -209.555 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.151 local terms energy: -99.250070 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -118.393803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.393803 (E_RNA) where: Base-Base interactions energy: -48.101 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.211 local terms energy: -70.081385 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -205.778777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.778777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.778777 (E_RNA) where: Base-Base interactions energy: -115.436 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.050 local terms energy: -90.292434 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -114.212435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.212435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.212435 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -42.650 Base-Backbone interact. energy: -0.067 local terms energy: -71.496077 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -11.860 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -386.479369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.479369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.479369 (E_RNA) where: Base-Base interactions energy: -271.178 where: short stacking energy: -119.356 Base-Backbone interact. energy: -0.651 local terms energy: -114.649459 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -390.322466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.322466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.322466 (E_RNA) where: Base-Base interactions energy: -268.431 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.486 local terms energy: -121.404736 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -32.017 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -373.981995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.981995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.981995 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.126 local terms energy: -119.827453 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -363.335863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.335863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.335863 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -113.001 Base-Backbone interact. energy: 0.461 local terms energy: -107.977302 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -355.134332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.134332 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.063 local terms energy: -109.732192 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -339.844113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.844113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.844113 (E_RNA) where: Base-Base interactions energy: -228.362 where: short stacking energy: -98.869 Base-Backbone interact. energy: -1.018 local terms energy: -110.463968 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -298.782292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.782292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.782292 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.141 local terms energy: -91.448637 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -120.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.609104 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -34.296 Base-Backbone interact. energy: -0.272 local terms energy: -75.667152 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -251.838728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.838728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.838728 (E_RNA) where: Base-Base interactions energy: -163.934 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.237 local terms energy: -87.667461 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -110.470834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.470834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.470834 (E_RNA) where: Base-Base interactions energy: -36.881 where: short stacking energy: -32.048 Base-Backbone interact. energy: -0.413 local terms energy: -73.176407 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -394.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.647437 (E_RNA) where: Base-Base interactions energy: -271.983 where: short stacking energy: -124.040 Base-Backbone interact. energy: -0.512 local terms energy: -122.152684 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.922 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -375.289063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.289063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289063 (E_RNA) where: Base-Base interactions energy: -257.253 where: short stacking energy: -114.777 Base-Backbone interact. energy: -2.543 local terms energy: -115.492182 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -372.682388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.682388 (E_RNA) where: Base-Base interactions energy: -254.969 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.015 local terms energy: -117.698219 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -374.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.683022 (E_RNA) where: Base-Base interactions energy: -252.116 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.708 local terms energy: -121.859048 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -365.178740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.178740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.178740 (E_RNA) where: Base-Base interactions energy: -243.713 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.427 local terms energy: -121.038674 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.237 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -346.489949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.489949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.489949 (E_RNA) where: Base-Base interactions energy: -230.382 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.159 local terms energy: -115.949198 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -321.944129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.944129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.944129 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.051 local terms energy: -100.052497 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -240.327248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.327248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327248 (E_RNA) where: Base-Base interactions energy: -141.222 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.202 local terms energy: -98.903451 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -20.087 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -104.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.075110 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -19.880 Base-Backbone interact. energy: -0.901 local terms energy: -69.715305 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -8.708 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -118.202007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.202007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.202007 (E_RNA) where: Base-Base interactions energy: -54.802 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.930 local terms energy: -62.470398 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: 1.286 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -398.811835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.811835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.811835 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.281 local terms energy: -131.785990 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -384.232472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.232472 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.498 local terms energy: -121.567534 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.619 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -378.963531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.963531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963531 (E_RNA) where: Base-Base interactions energy: -257.428 where: short stacking energy: -122.295 Base-Backbone interact. energy: -0.488 local terms energy: -121.047872 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -360.549214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.549214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.549214 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.048 local terms energy: -119.698266 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -34.837 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -368.186667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.186667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186667 (E_RNA) where: Base-Base interactions energy: -254.594 where: short stacking energy: -112.886 Base-Backbone interact. energy: -1.069 local terms energy: -112.523485 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -358.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.543620 (E_RNA) where: Base-Base interactions energy: -242.385 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.180 local terms energy: -115.978605 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -30.132 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -313.742746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.742746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742746 (E_RNA) where: Base-Base interactions energy: -210.915 where: short stacking energy: -86.834 Base-Backbone interact. energy: -0.259 local terms energy: -102.569186 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -274.707877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.707877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.707877 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -79.345 Base-Backbone interact. energy: -0.223 local terms energy: -81.351972 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -114.716345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.716345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.716345 (E_RNA) where: Base-Base interactions energy: -43.786 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.161 local terms energy: -70.769328 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: 4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -104.665139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.665139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.665139 (E_RNA) where: Base-Base interactions energy: -39.422 where: short stacking energy: -39.422 Base-Backbone interact. energy: -0.159 local terms energy: -65.084569 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -389.682191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682191 (E_RNA) where: Base-Base interactions energy: -268.455 where: short stacking energy: -121.345 Base-Backbone interact. energy: 0.014 local terms energy: -121.240594 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -390.588251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588251 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.792 local terms energy: -124.075895 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -376.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.363343 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -116.812 Base-Backbone interact. energy: -0.453 local terms energy: -117.919484 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -365.820442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.820442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.820442 (E_RNA) where: Base-Base interactions energy: -246.546 where: short stacking energy: -109.149 Base-Backbone interact. energy: -0.131 local terms energy: -119.144130 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -362.572128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.572128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.572128 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -104.570 Base-Backbone interact. energy: 1.792 local terms energy: -116.818041 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -359.754375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.754375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.754375 (E_RNA) where: Base-Base interactions energy: -247.060 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.068 local terms energy: -112.626310 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -321.402602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402602 (E_RNA) where: Base-Base interactions energy: -219.871 where: short stacking energy: -90.706 Base-Backbone interact. energy: 3.127 local terms energy: -104.657932 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -31.287 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: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -308.848566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.848566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.848566 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.014 local terms energy: -99.418708 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -115.166613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.166613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.166613 (E_RNA) where: Base-Base interactions energy: -45.793 where: short stacking energy: -13.619 Base-Backbone interact. energy: -0.106 local terms energy: -69.267288 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -101.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.006411 (E_RNA) where: Base-Base interactions energy: -39.376 where: short stacking energy: -31.900 Base-Backbone interact. energy: -0.594 local terms energy: -61.035712 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -396.310196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.310196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.310196 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.749 local terms energy: -125.070337 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -388.517992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517992 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -118.663 Base-Backbone interact. energy: 0.061 local terms energy: -134.771961 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -383.818485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818485 (E_RNA) where: Base-Base interactions energy: -263.524 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.001 local terms energy: -120.293770 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -364.862336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.862336 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.059 local terms energy: -123.518071 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -18.435 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: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -361.093034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.093034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093034 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -107.925 Base-Backbone interact. energy: 0.919 local terms energy: -119.058070 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -32.525 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -333.175196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175196 (E_RNA) where: Base-Base interactions energy: -219.645 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.085 local terms energy: -113.445172 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -295.917959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.917959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.917959 (E_RNA) where: Base-Base interactions energy: -190.571 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.169 local terms energy: -105.177576 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -278.359435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.359435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.359435 (E_RNA) where: Base-Base interactions energy: -185.017 where: short stacking energy: -83.180 Base-Backbone interact. energy: 0.510 local terms energy: -93.851973 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -15.894 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: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -121.812576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.812576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.812576 (E_RNA) where: Base-Base interactions energy: -58.296 where: short stacking energy: -37.938 Base-Backbone interact. energy: 1.756 local terms energy: -65.272639 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -100.182233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.182233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.182233 (E_RNA) where: Base-Base interactions energy: -33.938 where: short stacking energy: -30.207 Base-Backbone interact. energy: 2.608 local terms energy: -68.851959 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: 4.215 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -401.379843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.379843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.379843 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.614 local terms energy: -130.467583 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -390.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156402 (E_RNA) where: Base-Base interactions energy: -262.951 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.341 local terms energy: -126.864283 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -40.089 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -372.859351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859351 (E_RNA) where: Base-Base interactions energy: -251.778 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.172 local terms energy: -119.908421 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -356.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.413334 (E_RNA) where: Base-Base interactions energy: -238.514 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.195 local terms energy: -117.704584 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -360.291670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.291670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.291670 (E_RNA) where: Base-Base interactions energy: -239.258 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.000 local terms energy: -121.032751 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.620 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -368.100279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.100279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.100279 (E_RNA) where: Base-Base interactions energy: -249.006 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.575 local terms energy: -118.518549 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.661 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -310.649695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.649695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.649695 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.456 local terms energy: -109.535161 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -315.358808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358808 (E_RNA) where: Base-Base interactions energy: -204.802 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.003 local terms energy: -110.554393 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -111.954896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.954896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.954896 (E_RNA) where: Base-Base interactions energy: -42.016 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.222 local terms energy: -69.716892 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -110.824905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.824905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.824905 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -28.569 Base-Backbone interact. energy: -0.228 local terms energy: -68.589011 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -392.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729602 (E_RNA) where: Base-Base interactions energy: -269.734 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.005 local terms energy: -122.990763 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -390.640665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.640665 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -116.674 Base-Backbone interact. energy: -2.374 local terms energy: -120.510435 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -374.652960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.652960 (E_RNA) where: Base-Base interactions energy: -254.205 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.636 local terms energy: -119.811977 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -382.285432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.285432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.285432 (E_RNA) where: Base-Base interactions energy: -254.960 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.005 local terms energy: -127.319589 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.384 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -366.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.004867 (E_RNA) where: Base-Base interactions energy: -249.331 where: short stacking energy: -113.105 Base-Backbone interact. energy: 0.751 local terms energy: -117.424645 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -365.005421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.005421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.005421 (E_RNA) where: Base-Base interactions energy: -248.229 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.012 local terms energy: -116.764380 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -19.600 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -306.558227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.558227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.558227 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.274 local terms energy: -99.774704 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -288.760545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.760545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.760545 (E_RNA) where: Base-Base interactions energy: -189.449 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.180 local terms energy: -99.131079 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -23.380 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -112.880763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.880763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.880763 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -38.731 Base-Backbone interact. energy: -0.183 local terms energy: -72.192113 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -107.127401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127401 (E_RNA) where: Base-Base interactions energy: -33.636 where: short stacking energy: -28.415 Base-Backbone interact. energy: 0.575 local terms energy: -74.067048 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -390.246418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.246418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.246418 (E_RNA) where: Base-Base interactions energy: -266.315 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.871 local terms energy: -123.060437 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -382.131819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.131819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.131819 (E_RNA) where: Base-Base interactions energy: -258.084 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.076 local terms energy: -123.972236 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -369.408085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.408085 (E_RNA) where: Base-Base interactions energy: -244.548 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.012 local terms energy: -124.848079 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -364.958413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.958413 (E_RNA) where: Base-Base interactions energy: -251.154 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.271 local terms energy: -113.533909 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -366.309525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.309525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.309525 (E_RNA) where: Base-Base interactions energy: -245.345 where: short stacking energy: -106.513 Base-Backbone interact. energy: -0.236 local terms energy: -120.728814 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -29.221 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -352.545504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.545504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545504 (E_RNA) where: Base-Base interactions energy: -239.078 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.971 local terms energy: -112.496451 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -300.559604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.559604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.559604 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.636 local terms energy: -83.566348 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -289.309979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.309979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.309979 (E_RNA) where: Base-Base interactions energy: -187.469 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.006 local terms energy: -101.834716 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -112.241905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.241905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241905 (E_RNA) where: Base-Base interactions energy: -39.568 where: short stacking energy: -33.985 Base-Backbone interact. energy: 0.089 local terms energy: -72.763158 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.632 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -109.910947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.910947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.910947 (E_RNA) where: Base-Base interactions energy: -34.379 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.280 local terms energy: -75.251434 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -13.253 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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -397.745738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.745738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.745738 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.158 local terms energy: -131.660409 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -388.880386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.880386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.880386 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.024 local terms energy: -125.299518 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.800 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -373.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788622 (E_RNA) where: Base-Base interactions energy: -253.624 where: short stacking energy: -113.676 Base-Backbone interact. energy: 1.701 local terms energy: -121.865631 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -371.061882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.061882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.061882 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.882 local terms energy: -119.499052 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -366.885609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.885609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.885609 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.027 local terms energy: -116.895016 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -324.335551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.335551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.335551 (E_RNA) where: Base-Base interactions energy: -220.607 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.070 local terms energy: -103.657620 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -27.316 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: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -290.929836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.929836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.929836 (E_RNA) where: Base-Base interactions energy: -193.801 where: short stacking energy: -78.577 Base-Backbone interact. energy: -0.862 local terms energy: -96.266791 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -22.147 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: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -278.848154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.848154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.848154 (E_RNA) where: Base-Base interactions energy: -179.530 where: short stacking energy: -80.063 Base-Backbone interact. energy: -0.153 local terms energy: -99.165122 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -18.210 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -131.864333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.864333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.864333 (E_RNA) where: Base-Base interactions energy: -57.335 where: short stacking energy: -33.870 Base-Backbone interact. energy: -2.167 local terms energy: -72.362053 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -5.661 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -112.082216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.082216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.082216 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -38.599 Base-Backbone interact. energy: 0.516 local terms energy: -71.040777 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -395.956083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.956083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.956083 (E_RNA) where: Base-Base interactions energy: -271.986 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.001 local terms energy: -123.969269 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.933 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -388.874718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.874718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.874718 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -120.389 Base-Backbone interact. energy: -0.381 local terms energy: -126.109181 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -371.760751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.760751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.760751 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -118.082 Base-Backbone interact. energy: -0.263 local terms energy: -121.736975 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.044 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: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -368.459669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.459669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.459669 (E_RNA) where: Base-Base interactions energy: -243.812 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.211 local terms energy: -124.436815 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -360.068139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.068139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068139 (E_RNA) where: Base-Base interactions energy: -251.079 where: short stacking energy: -112.421 Base-Backbone interact. energy: -0.447 local terms energy: -108.541904 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -27.993 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: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -304.073111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.073111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.073111 (E_RNA) where: Base-Base interactions energy: -199.942 where: short stacking energy: -83.663 Base-Backbone interact. energy: -0.416 local terms energy: -103.715360 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -302.753901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.753901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.753901 (E_RNA) where: Base-Base interactions energy: -196.160 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.074 local terms energy: -106.519821 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -268.115240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.115240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.115240 (E_RNA) where: Base-Base interactions energy: -182.115 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.444 local terms energy: -85.556723 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -116.328768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.328768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.328768 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -23.726 Base-Backbone interact. energy: 0.942 local terms energy: -67.898219 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -99.514269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.514269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.514269 (E_RNA) where: Base-Base interactions energy: -30.200 where: short stacking energy: -28.258 Base-Backbone interact. energy: 0.431 local terms energy: -69.745084 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -391.399463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.399463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.399463 (E_RNA) where: Base-Base interactions energy: -264.055 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.003 local terms energy: -127.341416 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -380.103881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.103881 (E_RNA) where: Base-Base interactions energy: -256.098 where: short stacking energy: -119.521 Base-Backbone interact. energy: -0.004 local terms energy: -124.001161 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.101 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -377.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.686430 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.000 local terms energy: -113.014872 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -359.727665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.727665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.727665 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.017 local terms energy: -120.508984 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.847665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.847665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.847665 (E_RNA) where: Base-Base interactions energy: -238.972 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.750 local terms energy: -124.126152 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -316.689709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.689709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.689709 (E_RNA) where: Base-Base interactions energy: -211.243 where: short stacking energy: -93.494 Base-Backbone interact. energy: -0.073 local terms energy: -105.373796 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -253.853091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.853091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.853091 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.272 local terms energy: -85.165518 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -247.410670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.410670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.410670 (E_RNA) where: Base-Base interactions energy: -164.807 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.303 local terms energy: -82.300803 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -140.846224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.846224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.846224 (E_RNA) where: Base-Base interactions energy: -63.194 where: short stacking energy: -38.716 Base-Backbone interact. energy: 3.171 local terms energy: -80.822956 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -104.332667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.332667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.332667 (E_RNA) where: Base-Base interactions energy: -34.545 where: short stacking energy: -29.988 Base-Backbone interact. energy: 0.305 local terms energy: -70.092909 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -386.975658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.975658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.975658 (E_RNA) where: Base-Base interactions energy: -260.054 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.083 local terms energy: -126.838184 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -383.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.704179 (E_RNA) where: Base-Base interactions energy: -257.288 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.283 local terms energy: -126.132522 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -378.099475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.099475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.099475 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -110.286 Base-Backbone interact. energy: -1.520 local terms energy: -125.875381 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -374.334388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.334388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.334388 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -111.188 Base-Backbone interact. energy: 0.895 local terms energy: -115.923402 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -364.178667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.178667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.178667 (E_RNA) where: Base-Base interactions energy: -242.873 where: short stacking energy: -110.301 Base-Backbone interact. energy: -0.015 local terms energy: -121.289965 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -321.731657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.731657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.731657 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -86.226 Base-Backbone interact. energy: 1.815 local terms energy: -109.718537 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -26.748 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -257.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.033376 (E_RNA) where: Base-Base interactions energy: -160.506 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.071 local terms energy: -96.456819 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -286.871264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.871264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871264 (E_RNA) where: Base-Base interactions energy: -193.241 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.896 local terms energy: -92.734022 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -106.526263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.526263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.526263 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.121 local terms energy: -61.910359 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: 3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -107.983795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.983795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.983795 (E_RNA) where: Base-Base interactions energy: -58.292 where: short stacking energy: -32.180 Base-Backbone interact. energy: -0.471 local terms energy: -49.220353 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -396.735249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.735249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.735249 (E_RNA) where: Base-Base interactions energy: -278.090 where: short stacking energy: -124.970 Base-Backbone interact. energy: -0.457 local terms energy: -118.189102 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -382.696477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.696477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.696477 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -112.647 Base-Backbone interact. energy: -1.182 local terms energy: -122.098349 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -355.345973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345973 (E_RNA) where: Base-Base interactions energy: -247.869 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.399 local terms energy: -107.078548 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -369.036757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.036757 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.670 local terms energy: -122.042041 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -338.702877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.702877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.702877 (E_RNA) where: Base-Base interactions energy: -230.461 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.041 local terms energy: -108.200783 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -311.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.232883 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.210 local terms energy: -109.974159 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.362 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -297.593189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.593189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.593189 (E_RNA) where: Base-Base interactions energy: -206.597 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.372 local terms energy: -90.624387 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -234.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509461 (E_RNA) where: Base-Base interactions energy: -158.513 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.475 local terms energy: -75.521562 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -119.403316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.403316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.403316 (E_RNA) where: Base-Base interactions energy: -42.949 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.280 local terms energy: -76.174839 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.096 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: 392 Temperature: 1.350000 Total energy: -103.540355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.540355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.540355 (E_RNA) where: Base-Base interactions energy: -37.875 where: short stacking energy: -31.888 Base-Backbone interact. energy: 0.101 local terms energy: -65.766222 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -398.758617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.758617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.758617 (E_RNA) where: Base-Base interactions energy: -266.882 where: short stacking energy: -116.729 Base-Backbone interact. energy: -1.657 local terms energy: -130.219401 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -389.627865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.627865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.627865 (E_RNA) where: Base-Base interactions energy: -272.127 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.115 local terms energy: -117.386121 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -14.273 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -377.467899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.467899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.467899 (E_RNA) where: Base-Base interactions energy: -254.268 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.345 local terms energy: -122.854809 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -371.846216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846216 (E_RNA) where: Base-Base interactions energy: -247.195 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.133 local terms energy: -124.518503 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -20.510 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: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -371.646551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.646551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.646551 (E_RNA) where: Base-Base interactions energy: -244.974 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.044 local terms energy: -126.628698 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.819 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -329.027672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.027672 (E_RNA) where: Base-Base interactions energy: -223.462 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.045 local terms energy: -105.521494 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -25.547 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: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -299.695367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.695367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.695367 (E_RNA) where: Base-Base interactions energy: -204.084 where: short stacking energy: -93.383 Base-Backbone interact. energy: -0.634 local terms energy: -94.978263 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -287.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.528232 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -82.269 Base-Backbone interact. energy: 0.727 local terms energy: -85.892079 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -11.181 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -19.318 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -130.738325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.738325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.738325 (E_RNA) where: Base-Base interactions energy: -67.018 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.367 local terms energy: -63.353756 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352113 (E_RNA) where: Base-Base interactions energy: -40.151 where: short stacking energy: -33.067 Base-Backbone interact. energy: 0.774 local terms energy: -67.975028 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -396.568989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.568989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.568989 (E_RNA) where: Base-Base interactions energy: -260.998 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.218 local terms energy: -135.352547 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -376.315147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.315147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.315147 (E_RNA) where: Base-Base interactions energy: -268.858 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.570 local terms energy: -106.886826 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -377.631758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631758 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -113.420 Base-Backbone interact. energy: -0.032 local terms energy: -124.230526 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -373.050729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.050729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.050729 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.298 local terms energy: -120.370226 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.891 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -364.507205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.507205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.507205 (E_RNA) where: Base-Base interactions energy: -249.567 where: short stacking energy: -107.088 Base-Backbone interact. energy: -0.140 local terms energy: -114.800470 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -31.058 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -337.469734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.469734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.469734 (E_RNA) where: Base-Base interactions energy: -230.509 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.026 local terms energy: -106.935252 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.695 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -311.459180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.459180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.459180 (E_RNA) where: Base-Base interactions energy: -207.440 where: short stacking energy: -94.905 Base-Backbone interact. energy: -0.006 local terms energy: -104.012701 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -29.585 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -267.253062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.253062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.253062 (E_RNA) where: Base-Base interactions energy: -166.681 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.052 local terms energy: -100.519794 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -118.793845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.793845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.793845 (E_RNA) where: Base-Base interactions energy: -38.829 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.618 local terms energy: -79.346421 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -102.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.972164 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -34.344 Base-Backbone interact. energy: -0.594 local terms energy: -63.707275 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -397.530271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.530271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.530271 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.577 local terms energy: -130.597593 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -378.059261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059261 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.561 local terms energy: -125.672379 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -378.938570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.938570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.938570 (E_RNA) where: Base-Base interactions energy: -263.695 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.229 local terms energy: -115.014695 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -383.147383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.147383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.147383 (E_RNA) where: Base-Base interactions energy: -268.916 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.098 local terms energy: -114.133188 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -355.079851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.079851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.079851 (E_RNA) where: Base-Base interactions energy: -243.211 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.134 local terms energy: -111.734805 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -322.475016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.475016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.475016 (E_RNA) where: Base-Base interactions energy: -216.262 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.053 local terms energy: -106.160003 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -302.499033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499033 (E_RNA) where: Base-Base interactions energy: -207.400 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.063 local terms energy: -95.036111 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -252.275861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.275861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.275861 (E_RNA) where: Base-Base interactions energy: -164.817 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.131 local terms energy: -87.327623 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -20.599 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -108.568924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568924 (E_RNA) where: Base-Base interactions energy: -42.878 where: short stacking energy: -42.878 Base-Backbone interact. energy: 0.277 local terms energy: -65.967407 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -98.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.279017 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -28.680 Base-Backbone interact. energy: 0.559 local terms energy: -56.624362 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -2.039 tors. eta vs tors. theta energy: 4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -389.844647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.844647 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.509 local terms energy: -127.480529 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.282 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: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -387.989530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.989530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.989530 (E_RNA) where: Base-Base interactions energy: -258.189 where: short stacking energy: -117.057 Base-Backbone interact. energy: -2.490 local terms energy: -127.311018 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -377.277221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.277221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.277221 (E_RNA) where: Base-Base interactions energy: -259.283 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.062 local terms energy: -117.931563 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -363.690896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.690896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.690896 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -113.498 Base-Backbone interact. energy: 0.236 local terms energy: -117.868348 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.733 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -370.211973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.211973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.211973 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.058 local terms energy: -112.039274 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -320.918761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.918761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.918761 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -82.589 Base-Backbone interact. energy: -1.263 local terms energy: -99.363268 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -24.992 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -306.090040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.090040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.090040 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -98.088 Base-Backbone interact. energy: 0.367 local terms energy: -103.915659 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -270.643262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.643262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.643262 (E_RNA) where: Base-Base interactions energy: -182.142 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.193 local terms energy: -88.307661 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -22.434 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -105.628494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.628494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.628494 (E_RNA) where: Base-Base interactions energy: -35.415 where: short stacking energy: -35.454 Base-Backbone interact. energy: 0.203 local terms energy: -70.416269 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -109.380339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.380339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.380339 (E_RNA) where: Base-Base interactions energy: -28.593 where: short stacking energy: -27.758 Base-Backbone interact. energy: 0.368 local terms energy: -81.155371 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -403.220379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.220379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.220379 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.077 local terms energy: -129.957956 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -387.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.872051 (E_RNA) where: Base-Base interactions energy: -261.423 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.038 local terms energy: -126.411508 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -382.283863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.283863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.283863 (E_RNA) where: Base-Base interactions energy: -263.313 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.115 local terms energy: -118.855934 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -17.096 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -367.162522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162522 (E_RNA) where: Base-Base interactions energy: -253.332 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.076 local terms energy: -113.755252 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -364.757417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757417 (E_RNA) where: Base-Base interactions energy: -251.703 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.266 local terms energy: -112.788226 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -351.058414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.058414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.058414 (E_RNA) where: Base-Base interactions energy: -240.825 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.002 local terms energy: -110.231460 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -315.826424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.826424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.826424 (E_RNA) where: Base-Base interactions energy: -208.878 where: short stacking energy: -85.735 Base-Backbone interact. energy: 0.585 local terms energy: -107.532748 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -297.488386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.488386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.488386 (E_RNA) where: Base-Base interactions energy: -199.878 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.008 local terms energy: -97.602268 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.657 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: 397 Temperature: 1.300000 Total energy: -116.592541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.592541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.592541 (E_RNA) where: Base-Base interactions energy: -51.279 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.252 local terms energy: -65.062074 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -96.257892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.257892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.257892 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -37.663 Base-Backbone interact. energy: 1.118 local terms energy: -58.911796 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -11.017 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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -401.008442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.008442 (E_RNA) where: Base-Base interactions energy: -273.387 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.000 local terms energy: -127.621524 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -387.284297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.284297 (E_RNA) where: Base-Base interactions energy: -260.337 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.387 local terms energy: -126.560043 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -35.109 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -378.234054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.234054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.234054 (E_RNA) where: Base-Base interactions energy: -252.484 where: short stacking energy: -113.064 Base-Backbone interact. energy: -0.000 local terms energy: -125.749338 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -373.924614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.924614 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.013 local terms energy: -114.941599 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -16.492 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -360.147071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.147071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.147071 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.591 local terms energy: -114.723243 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -358.450981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.450981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.450981 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -107.320 Base-Backbone interact. energy: -1.182 local terms energy: -110.456318 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -302.005381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.005381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.005381 (E_RNA) where: Base-Base interactions energy: -198.621 where: short stacking energy: -72.420 Base-Backbone interact. energy: 0.151 local terms energy: -103.535437 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -289.843781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.843781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.843781 (E_RNA) where: Base-Base interactions energy: -200.710 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.032 local terms energy: -89.102246 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -120.388860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388860 (E_RNA) where: Base-Base interactions energy: -49.604 where: short stacking energy: -49.080 Base-Backbone interact. energy: 0.278 local terms energy: -71.061921 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -114.276563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.276563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.276563 (E_RNA) where: Base-Base interactions energy: -45.618 where: short stacking energy: -29.443 Base-Backbone interact. energy: -1.067 local terms energy: -67.591577 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -386.519108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.519108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.519108 (E_RNA) where: Base-Base interactions energy: -264.181 where: short stacking energy: -117.839 Base-Backbone interact. energy: 0.297 local terms energy: -122.635665 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -379.505611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.505611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.505611 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.092 local terms energy: -121.142047 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -382.487895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.487895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487895 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -105.068 Base-Backbone interact. energy: 0.386 local terms energy: -127.964874 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -22.651 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -370.820477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820477 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.016 local terms energy: -122.452632 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -356.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.972875 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.248 local terms energy: -109.792939 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -355.969695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.969695 (E_RNA) where: Base-Base interactions energy: -246.460 where: short stacking energy: -98.067 Base-Backbone interact. energy: 2.634 local terms energy: -112.143697 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -316.599254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.599254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.599254 (E_RNA) where: Base-Base interactions energy: -216.476 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.123 local terms energy: -99.999716 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -300.438476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.438476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.438476 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.466 local terms energy: -101.749716 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -118.030599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.030599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.030599 (E_RNA) where: Base-Base interactions energy: -36.828 where: short stacking energy: -36.828 Base-Backbone interact. energy: -0.987 local terms energy: -80.215065 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -106.097970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097970 (E_RNA) where: Base-Base interactions energy: -36.386 where: short stacking energy: -29.677 Base-Backbone interact. energy: -0.857 local terms energy: -68.855222 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -11.203 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -397.773757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.773757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.773757 (E_RNA) where: Base-Base interactions energy: -273.841 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.006 local terms energy: -123.927145 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -387.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519078 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.010 local terms energy: -133.455991 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -380.241609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.241609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.241609 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.094 local terms energy: -120.847251 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -18.005 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -371.044712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.044712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.044712 (E_RNA) where: Base-Base interactions energy: -253.076 where: short stacking energy: -108.138 Base-Backbone interact. energy: -0.113 local terms energy: -117.856115 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.691 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -356.708808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.708808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.708808 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.045 local terms energy: -121.403233 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.879 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -345.539458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.539458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.539458 (E_RNA) where: Base-Base interactions energy: -238.792 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.046 local terms energy: -106.700705 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -317.986062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.986062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.986062 (E_RNA) where: Base-Base interactions energy: -223.039 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.795 local terms energy: -94.151912 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -302.500826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.500826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.500826 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -89.110 Base-Backbone interact. energy: -0.462 local terms energy: -102.498003 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -109.998873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.998873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.998873 (E_RNA) where: Base-Base interactions energy: -44.557 where: short stacking energy: -37.201 Base-Backbone interact. energy: -0.412 local terms energy: -65.030149 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -116.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.322052 (E_RNA) where: Base-Base interactions energy: -60.038 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.582 local terms energy: -55.702645 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -399.018424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.018424 (E_RNA) where: Base-Base interactions energy: -274.905 where: short stacking energy: -115.920 Base-Backbone interact. energy: 0.397 local terms energy: -124.511287 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -18.754 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -386.342673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.342673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342673 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -120.120 Base-Backbone interact. energy: -0.472 local terms energy: -116.462198 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -373.407538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407538 (E_RNA) where: Base-Base interactions energy: -249.489 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.034 local terms energy: -123.884625 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -382.576865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.576865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.576865 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.280 local terms energy: -124.484192 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -363.823104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.823104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.823104 (E_RNA) where: Base-Base interactions energy: -251.208 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.338 local terms energy: -112.276771 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -13.753 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -352.629848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.629848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.629848 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.208 local terms energy: -114.696592 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -283.521436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.521436 (E_RNA) where: Base-Base interactions energy: -187.111 where: short stacking energy: -71.862 Base-Backbone interact. energy: -0.037 local terms energy: -96.373817 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -18.321 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: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -300.940564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.940564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.940564 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -81.890 Base-Backbone interact. energy: -1.117 local terms energy: -95.157700 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -22.292 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: 401 Temperature: 1.300000 Total energy: -112.101490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.101490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.101490 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -19.635 Base-Backbone interact. energy: 1.164 local terms energy: -63.376711 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: 5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -103.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.636915 (E_RNA) where: Base-Base interactions energy: -38.441 where: short stacking energy: -38.441 Base-Backbone interact. energy: 0.088 local terms energy: -65.284203 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -10.493 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -394.272694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.272694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.272694 (E_RNA) where: Base-Base interactions energy: -261.856 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.003 local terms energy: -132.413690 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -389.772627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772627 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.002 local terms energy: -123.189432 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.159 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -364.772176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.772176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.772176 (E_RNA) where: Base-Base interactions energy: -244.876 where: short stacking energy: -108.463 Base-Backbone interact. energy: 0.066 local terms energy: -119.962562 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -365.580606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.580606 (E_RNA) where: Base-Base interactions energy: -244.629 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.068 local terms energy: -120.883344 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -362.590965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590965 (E_RNA) where: Base-Base interactions energy: -249.313 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.257 local terms energy: -113.020916 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -17.111 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -328.335920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335920 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.348 local terms energy: -104.470515 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -28.737 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -271.070198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.070198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.070198 (E_RNA) where: Base-Base interactions energy: -184.726 where: short stacking energy: -76.482 Base-Backbone interact. energy: -1.253 local terms energy: -85.091978 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -17.893 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -282.734580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.734580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.734580 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.779 local terms energy: -90.740232 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.781 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -118.781901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.781901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.781901 (E_RNA) where: Base-Base interactions energy: -36.789 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.054 local terms energy: -81.939080 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -17.076 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: 402 Temperature: 1.350000 Total energy: -107.549952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.549952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.549952 (E_RNA) where: Base-Base interactions energy: -33.360 where: short stacking energy: -30.150 Base-Backbone interact. energy: -0.192 local terms energy: -73.997677 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -14.426 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -394.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.488312 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -112.525 Base-Backbone interact. energy: -0.091 local terms energy: -137.390923 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.648 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: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -391.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.437069 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.150 local terms energy: -129.417315 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.109 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -368.395540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.395540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395540 (E_RNA) where: Base-Base interactions energy: -252.666 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.073 local terms energy: -115.655940 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.764 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -359.330810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.330810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.330810 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -113.052 Base-Backbone interact. energy: -1.020 local terms energy: -109.701695 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -364.838114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.838114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.838114 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.486 local terms energy: -113.224827 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -349.940657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.940657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.940657 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -103.939 Base-Backbone interact. energy: -0.737 local terms energy: -112.052162 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -292.652797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.652797 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.479 local terms energy: -90.576965 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -19.734 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -293.790070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.790070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.790070 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -77.261 Base-Backbone interact. energy: -0.259 local terms energy: -94.174403 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -116.468964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.468964 (E_RNA) where: Base-Base interactions energy: -48.922 where: short stacking energy: -25.290 Base-Backbone interact. energy: -0.507 local terms energy: -67.039481 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -129.099618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.099618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.099618 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -31.833 Base-Backbone interact. energy: 1.783 local terms energy: -75.941383 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -4.084 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: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -396.413056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.413056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413056 (E_RNA) where: Base-Base interactions energy: -264.132 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.148 local terms energy: -132.133293 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -18.913 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: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -389.997515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.997515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.997515 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.012 local terms energy: -132.676940 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -367.898338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.898338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.898338 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.009 local terms energy: -116.733699 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -31.424 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -375.434935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.434935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.434935 (E_RNA) where: Base-Base interactions energy: -256.241 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.150 local terms energy: -119.044589 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -365.673698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.673698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.673698 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.035 local terms energy: -107.845455 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -360.057065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.057065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.057065 (E_RNA) where: Base-Base interactions energy: -246.921 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.242 local terms energy: -112.893569 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -35.127 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -299.220627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.220627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.220627 (E_RNA) where: Base-Base interactions energy: -199.007 where: short stacking energy: -87.306 Base-Backbone interact. energy: -0.158 local terms energy: -100.054983 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -316.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.391080 (E_RNA) where: Base-Base interactions energy: -211.129 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.095 local terms energy: -105.166661 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -111.868742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.868742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.868742 (E_RNA) where: Base-Base interactions energy: -36.094 where: short stacking energy: -28.900 Base-Backbone interact. energy: -0.077 local terms energy: -75.698230 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -110.864802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.864802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.864802 (E_RNA) where: Base-Base interactions energy: -54.197 where: short stacking energy: -31.709 Base-Backbone interact. energy: -1.445 local terms energy: -55.222916 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -396.530183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.530183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530183 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.930 local terms energy: -125.395877 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -19.671 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -393.916161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.916161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.916161 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -120.074 Base-Backbone interact. energy: -2.156 local terms energy: -130.317551 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -379.098805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.098805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.098805 (E_RNA) where: Base-Base interactions energy: -251.326 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.060 local terms energy: -127.712789 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -367.614990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.614990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.614990 (E_RNA) where: Base-Base interactions energy: -248.913 where: short stacking energy: -112.811 Base-Backbone interact. energy: -0.005 local terms energy: -118.696202 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -357.923616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.923616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.923616 (E_RNA) where: Base-Base interactions energy: -239.075 where: short stacking energy: -104.341 Base-Backbone interact. energy: -0.597 local terms energy: -118.251569 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -358.595208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.595208 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.742 local terms energy: -122.353107 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -322.780606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.780606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.780606 (E_RNA) where: Base-Base interactions energy: -221.237 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.015 local terms energy: -101.528057 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -317.481232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.481232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.481232 (E_RNA) where: Base-Base interactions energy: -217.884 where: short stacking energy: -89.789 Base-Backbone interact. energy: -0.002 local terms energy: -99.595483 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -27.485 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -122.703264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.703264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.703264 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.082 local terms energy: -84.169318 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -9.810 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: 405 Temperature: 1.350000 Total energy: -121.133102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.133102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.133102 (E_RNA) where: Base-Base interactions energy: -32.855 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.369 local terms energy: -87.909476 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -390.406695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.406695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.406695 (E_RNA) where: Base-Base interactions energy: -264.929 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.486 local terms energy: -124.992479 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -37.452 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -390.554230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554230 (E_RNA) where: Base-Base interactions energy: -260.363 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.527 local terms energy: -129.664335 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.928 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -372.980881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.980881 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -118.101 Base-Backbone interact. energy: -0.001 local terms energy: -116.799632 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -32.260 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -368.426433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.426433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.426433 (E_RNA) where: Base-Base interactions energy: -251.067 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.069 local terms energy: -117.290619 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.107 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -367.239469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.239469 (E_RNA) where: Base-Base interactions energy: -244.902 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.007 local terms energy: -122.330498 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -359.079161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.079161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.079161 (E_RNA) where: Base-Base interactions energy: -245.990 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.006 local terms energy: -113.082427 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -323.022414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.022414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.022414 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -92.147 Base-Backbone interact. energy: 1.400 local terms energy: -105.119658 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -28.435 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -303.927836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.927836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.927836 (E_RNA) where: Base-Base interactions energy: -206.297 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.139 local terms energy: -97.491628 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -23.067 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -115.657921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.657921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.657921 (E_RNA) where: Base-Base interactions energy: -43.347 where: short stacking energy: -35.258 Base-Backbone interact. energy: -0.340 local terms energy: -71.971448 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -124.945614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.945614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.945614 (E_RNA) where: Base-Base interactions energy: -41.049 where: short stacking energy: -41.049 Base-Backbone interact. energy: -1.187 local terms energy: -82.710113 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -396.187441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.187441 (E_RNA) where: Base-Base interactions energy: -271.502 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.789 local terms energy: -123.896281 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -35.635 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -371.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451708 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.702 local terms energy: -118.216590 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -374.837884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.837884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.837884 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.190 local terms energy: -129.573686 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -363.885649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.885649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.885649 (E_RNA) where: Base-Base interactions energy: -243.353 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.132 local terms energy: -120.400481 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -370.698641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.698641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698641 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.291 local terms energy: -118.728622 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -333.091963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091963 (E_RNA) where: Base-Base interactions energy: -226.123 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.123 local terms energy: -106.846188 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -298.192853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.192853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.192853 (E_RNA) where: Base-Base interactions energy: -194.417 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.423 local terms energy: -103.353254 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -23.207 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -304.018807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.018807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.018807 (E_RNA) where: Base-Base interactions energy: -205.054 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.225 local terms energy: -98.739739 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -107.445939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.445939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.445939 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.314 local terms energy: -66.192851 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -110.848298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.848298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.848298 (E_RNA) where: Base-Base interactions energy: -51.838 where: short stacking energy: -34.804 Base-Backbone interact. energy: -0.437 local terms energy: -58.573218 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -396.549971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.549971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549971 (E_RNA) where: Base-Base interactions energy: -268.499 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.101 local terms energy: -127.949924 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -390.982628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.982628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.982628 (E_RNA) where: Base-Base interactions energy: -269.432 where: short stacking energy: -123.584 Base-Backbone interact. energy: -1.086 local terms energy: -120.464459 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -372.736578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.736578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.736578 (E_RNA) where: Base-Base interactions energy: -259.013 where: short stacking energy: -116.409 Base-Backbone interact. energy: 0.739 local terms energy: -114.462711 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -361.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001886 (E_RNA) where: Base-Base interactions energy: -241.811 where: short stacking energy: -107.013 Base-Backbone interact. energy: -0.149 local terms energy: -119.042531 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.839 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -360.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.663169 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.150 local terms energy: -110.774747 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -15.998 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -302.898344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.898344 (E_RNA) where: Base-Base interactions energy: -204.676 where: short stacking energy: -87.978 Base-Backbone interact. energy: 0.815 local terms energy: -99.037065 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -327.617787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.617787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.617787 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -99.370 Base-Backbone interact. energy: -0.097 local terms energy: -100.670493 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -280.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.827960 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -82.926 Base-Backbone interact. energy: 1.324 local terms energy: -84.911556 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -114.942097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.942097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.942097 (E_RNA) where: Base-Base interactions energy: -36.997 where: short stacking energy: -34.511 Base-Backbone interact. energy: 2.331 local terms energy: -80.276212 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -141.710541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.710541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.710541 (E_RNA) where: Base-Base interactions energy: -79.337 where: short stacking energy: -49.720 Base-Backbone interact. energy: -0.574 local terms energy: -61.799859 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -396.178774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.178774 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -120.812 Base-Backbone interact. energy: -0.003 local terms energy: -132.373859 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -378.425515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.425515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.425515 (E_RNA) where: Base-Base interactions energy: -250.956 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.583 local terms energy: -126.886141 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -369.808415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.808415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.808415 (E_RNA) where: Base-Base interactions energy: -257.844 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.280 local terms energy: -111.684000 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -374.435656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.435656 (E_RNA) where: Base-Base interactions energy: -261.467 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.182 local terms energy: -112.786289 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -364.624018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624018 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.219 local terms energy: -119.205676 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -35.996 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: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -323.980864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.980864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.980864 (E_RNA) where: Base-Base interactions energy: -219.927 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.013 local terms energy: -104.040513 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -27.060 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -303.474555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.474555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.474555 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.152 local terms energy: -94.471656 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -12.751 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: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -317.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.827118 (E_RNA) where: Base-Base interactions energy: -218.797 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.126 local terms energy: -98.903988 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -109.111451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111451 (E_RNA) where: Base-Base interactions energy: -32.726 where: short stacking energy: -28.588 Base-Backbone interact. energy: 0.700 local terms energy: -77.084800 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -107.000198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.000198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.000198 (E_RNA) where: Base-Base interactions energy: -45.829 where: short stacking energy: -37.637 Base-Backbone interact. energy: 0.218 local terms energy: -61.389081 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: 3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -402.564789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.564789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.564789 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.385 local terms energy: -127.670519 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.689 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -373.538212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.538212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.538212 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -120.155 Base-Backbone interact. energy: 1.703 local terms energy: -111.713844 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -380.391585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.391585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.391585 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.260 local terms energy: -117.242622 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -19.233 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: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -357.825719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.825719 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -101.365 Base-Backbone interact. energy: -0.126 local terms energy: -116.208191 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -363.369979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369979 (E_RNA) where: Base-Base interactions energy: -248.814 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.081 local terms energy: -114.475687 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.275 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -328.242575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.242575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.242575 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.362 local terms energy: -110.509911 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -299.132391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.132391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.132391 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.035 local terms energy: -96.099362 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -329.920575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.920575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.920575 (E_RNA) where: Base-Base interactions energy: -228.766 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.002 local terms energy: -101.153074 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -128.832310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.832310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.832310 (E_RNA) where: Base-Base interactions energy: -62.055 where: short stacking energy: -42.127 Base-Backbone interact. energy: 2.207 local terms energy: -68.984315 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -101.298152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.298152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.298152 (E_RNA) where: Base-Base interactions energy: -33.398 where: short stacking energy: -28.311 Base-Backbone interact. energy: -0.519 local terms energy: -67.381645 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: 3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -389.883289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.883289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.883289 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.019 local terms energy: -130.398335 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -384.097535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.097535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.097535 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -116.748 Base-Backbone interact. energy: 0.868 local terms energy: -124.082638 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.190 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -378.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.356227 (E_RNA) where: Base-Base interactions energy: -259.872 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.002 local terms energy: -118.482848 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -374.737980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.737980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.737980 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -108.273 Base-Backbone interact. energy: -0.011 local terms energy: -120.684607 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -352.228376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.228376 (E_RNA) where: Base-Base interactions energy: -243.774 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.346 local terms energy: -108.108590 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -311.224388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.224388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224388 (E_RNA) where: Base-Base interactions energy: -209.682 where: short stacking energy: -79.541 Base-Backbone interact. energy: -0.270 local terms energy: -101.272469 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -20.969 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -301.560338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.560338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.560338 (E_RNA) where: Base-Base interactions energy: -202.291 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.730 local terms energy: -98.538783 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -23.890 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -332.564316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.564316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.564316 (E_RNA) where: Base-Base interactions energy: -224.972 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.040 local terms energy: -107.551904 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -102.195289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.195289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.195289 (E_RNA) where: Base-Base interactions energy: -37.380 where: short stacking energy: -23.817 Base-Backbone interact. energy: -0.309 local terms energy: -64.505741 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -102.104784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.104784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104784 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.218 local terms energy: -59.572770 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -394.133578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.133578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.133578 (E_RNA) where: Base-Base interactions energy: -266.960 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.002 local terms energy: -127.171484 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -384.737432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.737432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737432 (E_RNA) where: Base-Base interactions energy: -264.251 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.005 local terms energy: -120.481464 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -371.714264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.714264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.714264 (E_RNA) where: Base-Base interactions energy: -259.354 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.018 local terms energy: -112.341947 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -375.125043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.125043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.125043 (E_RNA) where: Base-Base interactions energy: -254.363 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.476 local terms energy: -120.285638 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -360.879893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.879893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.879893 (E_RNA) where: Base-Base interactions energy: -250.775 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.002 local terms energy: -110.103409 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -33.273 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -320.864083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.864083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.864083 (E_RNA) where: Base-Base interactions energy: -217.642 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.339 local terms energy: -102.882132 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -29.347 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: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -298.842308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.842308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.842308 (E_RNA) where: Base-Base interactions energy: -192.421 where: short stacking energy: -78.444 Base-Backbone interact. energy: 1.689 local terms energy: -108.109589 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -24.371 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -288.704513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.704513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.704513 (E_RNA) where: Base-Base interactions energy: -206.594 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.860 local terms energy: -81.250137 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -18.444 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -112.922986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.922986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.922986 (E_RNA) where: Base-Base interactions energy: -38.141 where: short stacking energy: -32.495 Base-Backbone interact. energy: 0.292 local terms energy: -75.073795 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -110.609206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.609206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.609206 (E_RNA) where: Base-Base interactions energy: -36.133 where: short stacking energy: -34.198 Base-Backbone interact. energy: -0.262 local terms energy: -74.214089 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: 0.242 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -391.079667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.079667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.079667 (E_RNA) where: Base-Base interactions energy: -259.561 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.008 local terms energy: -131.510950 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.332 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -382.079299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.079299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.079299 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -110.089 Base-Backbone interact. energy: -0.001 local terms energy: -125.384765 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.852 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -376.378254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.378254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.378254 (E_RNA) where: Base-Base interactions energy: -258.411 where: short stacking energy: -118.654 Base-Backbone interact. energy: -2.271 local terms energy: -115.696268 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -386.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.682122 (E_RNA) where: Base-Base interactions energy: -266.603 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.289 local terms energy: -119.790296 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -366.908827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.908827 (E_RNA) where: Base-Base interactions energy: -249.244 where: short stacking energy: -111.609 Base-Backbone interact. energy: -1.239 local terms energy: -116.425225 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.872 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -307.005556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.005556 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -74.702 Base-Backbone interact. energy: -0.342 local terms energy: -106.953198 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -24.576 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -304.801323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.801323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.801323 (E_RNA) where: Base-Base interactions energy: -192.164 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.569 local terms energy: -112.068331 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -273.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.174275 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -72.322 Base-Backbone interact. energy: -0.594 local terms energy: -98.656037 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -123.054052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.054052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.054052 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -34.041 Base-Backbone interact. energy: 1.189 local terms energy: -65.057127 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -99.806550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.806550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.806550 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -22.970 Base-Backbone interact. energy: 0.695 local terms energy: -66.614059 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -9.983 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -397.238285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.238285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.238285 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.004 local terms energy: -127.435345 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -38.371 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -382.910259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910259 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -111.421 Base-Backbone interact. energy: -0.055 local terms energy: -121.658546 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -393.048764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.048764 (E_RNA) where: Base-Base interactions energy: -266.323 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.340 local terms energy: -126.385191 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.558 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -378.872078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.872078 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -115.034 Base-Backbone interact. energy: -1.567 local terms energy: -123.427891 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -357.300377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.300377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300377 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -109.437 Base-Backbone interact. energy: -2.955 local terms energy: -118.022735 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -290.172076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.172076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.172076 (E_RNA) where: Base-Base interactions energy: -192.032 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.145 local terms energy: -97.995294 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -299.535005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.535005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.535005 (E_RNA) where: Base-Base interactions energy: -199.335 where: short stacking energy: -81.927 Base-Backbone interact. energy: 0.301 local terms energy: -100.501010 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -24.292 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -280.811947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.811947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811947 (E_RNA) where: Base-Base interactions energy: -200.753 where: short stacking energy: -77.455 Base-Backbone interact. energy: -0.332 local terms energy: -79.726674 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -16.103 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -121.884551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.884551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.884551 (E_RNA) where: Base-Base interactions energy: -40.797 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.672 local terms energy: -80.415932 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -121.870197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.870197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.870197 (E_RNA) where: Base-Base interactions energy: -39.913 where: short stacking energy: -27.932 Base-Backbone interact. energy: -2.806 local terms energy: -79.150688 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -3.639 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -388.071133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071133 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.135 local terms energy: -124.271344 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -388.157824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.157824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.157824 (E_RNA) where: Base-Base interactions energy: -260.388 where: short stacking energy: -120.938 Base-Backbone interact. energy: -2.126 local terms energy: -125.643798 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -36.411 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -371.607896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.607896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.607896 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.211 local terms energy: -119.395740 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -14.925 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -367.851652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.851652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.851652 (E_RNA) where: Base-Base interactions energy: -255.757 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.724 local terms energy: -111.370338 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -353.919351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.919351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.919351 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.630 local terms energy: -107.520537 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.082 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -316.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.559725 (E_RNA) where: Base-Base interactions energy: -210.327 where: short stacking energy: -84.514 Base-Backbone interact. energy: -0.976 local terms energy: -105.256082 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -26.611 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: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -319.661131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.661131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.661131 (E_RNA) where: Base-Base interactions energy: -222.138 where: short stacking energy: -89.775 Base-Backbone interact. energy: -1.384 local terms energy: -96.139262 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -273.869195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.869195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.869195 (E_RNA) where: Base-Base interactions energy: -174.276 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.121 local terms energy: -99.472110 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -120.658984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.658984 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -39.740 Base-Backbone interact. energy: -0.215 local terms energy: -79.887436 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -112.977441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.977441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.977441 (E_RNA) where: Base-Base interactions energy: -44.598 where: short stacking energy: -40.754 Base-Backbone interact. energy: -0.567 local terms energy: -67.811920 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -388.140233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.140233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.140233 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.002 local terms energy: -125.764799 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -390.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588240 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -117.456 Base-Backbone interact. energy: -1.041 local terms energy: -128.093065 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -376.389968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.389968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.389968 (E_RNA) where: Base-Base interactions energy: -259.563 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.085 local terms energy: -116.742230 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.775 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -367.614456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.614456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.614456 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -111.531 Base-Backbone interact. energy: -0.303 local terms energy: -116.614915 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -32.438 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -368.894377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.894377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894377 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.060 local terms energy: -122.541839 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -341.604456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.604456 (E_RNA) where: Base-Base interactions energy: -229.100 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.117 local terms energy: -112.387783 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -268.317422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.317422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.317422 (E_RNA) where: Base-Base interactions energy: -181.338 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.513 local terms energy: -86.467232 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -277.422458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.422458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.422458 (E_RNA) where: Base-Base interactions energy: -187.282 where: short stacking energy: -80.093 Base-Backbone interact. energy: 0.517 local terms energy: -90.657358 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -115.544922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.544922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.544922 (E_RNA) where: Base-Base interactions energy: -45.097 where: short stacking energy: -41.393 Base-Backbone interact. energy: -0.100 local terms energy: -70.347492 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -115.956686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.956686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.956686 (E_RNA) where: Base-Base interactions energy: -46.619 where: short stacking energy: -43.861 Base-Backbone interact. energy: 3.242 local terms energy: -72.580111 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -11.142 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -394.461621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.461621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.461621 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.172 local terms energy: -124.737183 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -387.126751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.126751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.126751 (E_RNA) where: Base-Base interactions energy: -266.227 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.005 local terms energy: -120.894298 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -381.452306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.452306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452306 (E_RNA) where: Base-Base interactions energy: -265.464 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.006 local terms energy: -115.982922 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -367.426565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.426565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.426565 (E_RNA) where: Base-Base interactions energy: -250.168 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.001 local terms energy: -117.258363 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -35.815 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -366.188647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.188647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.188647 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.426 local terms energy: -114.362477 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.387 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -347.416960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.416960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.416960 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.123 local terms energy: -112.136877 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.183 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -296.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.954026 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.238 local terms energy: -102.105858 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -24.948 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: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -317.626529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.626529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.626529 (E_RNA) where: Base-Base interactions energy: -210.281 where: short stacking energy: -81.773 Base-Backbone interact. energy: -0.013 local terms energy: -107.332096 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -24.630 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: 417 Temperature: 1.300000 Total energy: -115.553765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.553765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.553765 (E_RNA) where: Base-Base interactions energy: -37.788 where: short stacking energy: -37.788 Base-Backbone interact. energy: 1.658 local terms energy: -79.424518 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -112.280719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.280719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.280719 (E_RNA) where: Base-Base interactions energy: -32.904 where: short stacking energy: -22.847 Base-Backbone interact. energy: -0.955 local terms energy: -78.422435 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -396.108614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.108614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.108614 (E_RNA) where: Base-Base interactions energy: -265.522 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.663 local terms energy: -129.923486 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -386.430973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.430973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.430973 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -119.153 Base-Backbone interact. energy: -0.093 local terms energy: -123.073955 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -14.894 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -384.873792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.873792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.873792 (E_RNA) where: Base-Base interactions energy: -256.607 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.609 local terms energy: -127.658336 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -366.148295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.148295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.148295 (E_RNA) where: Base-Base interactions energy: -252.372 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.577 local terms energy: -113.199892 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -369.598495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.598495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.598495 (E_RNA) where: Base-Base interactions energy: -244.828 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.417 local terms energy: -124.353778 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.448 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -356.325491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.325491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.325491 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -108.493 Base-Backbone interact. energy: -0.726 local terms energy: -110.834385 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -306.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.759503 (E_RNA) where: Base-Base interactions energy: -206.745 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.012 local terms energy: -100.003293 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -26.063 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: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -317.585797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.585797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.585797 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.695 local terms energy: -108.776539 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -126.620823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.620823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.620823 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -48.111 Base-Backbone interact. energy: 0.047 local terms energy: -69.532391 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -113.237802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.237802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.237802 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -25.428 Base-Backbone interact. energy: 1.251 local terms energy: -71.273637 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -380.843422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.843422 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.001 local terms energy: -123.420564 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -377.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.004772 (E_RNA) where: Base-Base interactions energy: -258.452 where: short stacking energy: -115.027 Base-Backbone interact. energy: 0.758 local terms energy: -119.310390 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -382.556553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556553 (E_RNA) where: Base-Base interactions energy: -261.420 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.295 local terms energy: -120.841351 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -365.221997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.221997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.221997 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.008 local terms energy: -120.813486 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -359.144711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.144711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.144711 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.093 local terms energy: -108.006248 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -348.261863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.261863 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -109.761 Base-Backbone interact. energy: -0.729 local terms energy: -106.952916 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -309.252201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.252201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.252201 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.253 local terms energy: -94.097548 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -295.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.929347 (E_RNA) where: Base-Base interactions energy: -194.667 where: short stacking energy: -78.698 Base-Backbone interact. energy: -0.780 local terms energy: -100.482481 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -29.207 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -112.218505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.218505 (E_RNA) where: Base-Base interactions energy: -46.854 where: short stacking energy: -37.502 Base-Backbone interact. energy: 0.024 local terms energy: -65.388163 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -99.982877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.982877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.982877 (E_RNA) where: Base-Base interactions energy: -27.208 where: short stacking energy: -27.208 Base-Backbone interact. energy: -1.125 local terms energy: -71.650224 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -396.508816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508816 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -121.689 Base-Backbone interact. energy: -1.003 local terms energy: -136.618861 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -379.567252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.567252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.567252 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -119.462 Base-Backbone interact. energy: -0.006 local terms energy: -117.713217 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -379.510856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.510856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.510856 (E_RNA) where: Base-Base interactions energy: -257.443 where: short stacking energy: -118.875 Base-Backbone interact. energy: 0.541 local terms energy: -122.609091 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -372.021735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.021735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.021735 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.414 local terms energy: -120.013242 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.317 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -371.179651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.179651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179651 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -110.924 Base-Backbone interact. energy: 0.250 local terms energy: -116.350677 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -347.333131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.333131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.333131 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.554 local terms energy: -103.646030 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -28.096 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -310.588728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.588728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.588728 (E_RNA) where: Base-Base interactions energy: -204.548 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.272 local terms energy: -105.768000 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -287.787114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.787114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.787114 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -80.464 Base-Backbone interact. energy: -0.479 local terms energy: -77.238277 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -9.473 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -111.432907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.432907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.432907 (E_RNA) where: Base-Base interactions energy: -31.069 where: short stacking energy: -31.069 Base-Backbone interact. energy: -0.035 local terms energy: -80.329021 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -111.636761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.636761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.636761 (E_RNA) where: Base-Base interactions energy: -42.971 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.516 local terms energy: -68.150509 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -387.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.771013 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.200 local terms energy: -124.202158 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -381.551364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.551364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.551364 (E_RNA) where: Base-Base interactions energy: -257.764 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.089 local terms energy: -123.697950 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -377.268614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.268614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.268614 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.383 local terms energy: -116.163025 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -17.747 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -367.635610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.635610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.635610 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.171 local terms energy: -117.502581 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.046 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -358.523855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.523855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.523855 (E_RNA) where: Base-Base interactions energy: -248.745 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.036 local terms energy: -109.742797 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -332.226567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226567 (E_RNA) where: Base-Base interactions energy: -225.095 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.063 local terms energy: -107.067910 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -29.075 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -349.972574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.972574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.972574 (E_RNA) where: Base-Base interactions energy: -237.299 where: short stacking energy: -106.882 Base-Backbone interact. energy: -0.502 local terms energy: -112.171797 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -284.425552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.425552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.425552 (E_RNA) where: Base-Base interactions energy: -198.021 where: short stacking energy: -75.016 Base-Backbone interact. energy: 0.798 local terms energy: -87.202332 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -12.510 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -106.721128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.721128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.721128 (E_RNA) where: Base-Base interactions energy: -41.305 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.305 local terms energy: -65.110364 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: 5.472 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -110.936741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.936741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.936741 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -32.374 Base-Backbone interact. energy: -1.975 local terms energy: -60.540044 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: 3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -389.980239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.980239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.980239 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -120.483 Base-Backbone interact. energy: 0.253 local terms energy: -124.652110 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -381.823646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.823646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.823646 (E_RNA) where: Base-Base interactions energy: -259.027 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.017 local terms energy: -122.779847 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -386.997663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.997663 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.003 local terms energy: -127.564957 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -374.155811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.155811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.155811 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.731 local terms energy: -119.991502 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -363.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.496100 (E_RNA) where: Base-Base interactions energy: -244.191 where: short stacking energy: -108.246 Base-Backbone interact. energy: 0.549 local terms energy: -119.854879 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -36.107 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -325.103855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.103855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.103855 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -102.350 Base-Backbone interact. energy: 1.011 local terms energy: -114.630605 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -331.669168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.669168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.669168 (E_RNA) where: Base-Base interactions energy: -221.365 where: short stacking energy: -97.717 Base-Backbone interact. energy: 1.048 local terms energy: -111.352248 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -275.436394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.436394 (E_RNA) where: Base-Base interactions energy: -173.114 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.065 local terms energy: -102.257856 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -118.354912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354912 (E_RNA) where: Base-Base interactions energy: -38.524 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.246 local terms energy: -79.584989 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -108.823495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.823495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.823495 (E_RNA) where: Base-Base interactions energy: -52.545 where: short stacking energy: -33.695 Base-Backbone interact. energy: -1.308 local terms energy: -54.970190 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: 3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -396.389532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.389532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.389532 (E_RNA) where: Base-Base interactions energy: -270.060 where: short stacking energy: -122.915 Base-Backbone interact. energy: -0.089 local terms energy: -126.240416 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -376.333877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.333877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.333877 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.001 local terms energy: -129.694425 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -376.702298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.702298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.702298 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.229 local terms energy: -114.861369 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -363.789956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.789956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.789956 (E_RNA) where: Base-Base interactions energy: -242.912 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.675 local terms energy: -120.203244 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -342.810541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.810541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.810541 (E_RNA) where: Base-Base interactions energy: -226.157 where: short stacking energy: -104.774 Base-Backbone interact. energy: -0.047 local terms energy: -116.606565 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -325.998470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.998470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998470 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.336 local terms energy: -102.225306 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -336.562702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.562702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.562702 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -98.533 Base-Backbone interact. energy: -0.096 local terms energy: -103.181105 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -278.802739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.802739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.802739 (E_RNA) where: Base-Base interactions energy: -184.241 where: short stacking energy: -72.242 Base-Backbone interact. energy: -0.526 local terms energy: -94.036021 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -124.096197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.096197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.096197 (E_RNA) where: Base-Base interactions energy: -46.110 where: short stacking energy: -39.858 Base-Backbone interact. energy: 2.168 local terms energy: -80.153811 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -108.239693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.239693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.239693 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.273 local terms energy: -71.570645 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: 2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -396.324704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.324704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.324704 (E_RNA) where: Base-Base interactions energy: -271.000 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.199 local terms energy: -125.125864 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -37.554 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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -389.086691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.086691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.086691 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.087 local terms energy: -125.339336 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.478 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -385.988123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.988123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.988123 (E_RNA) where: Base-Base interactions energy: -270.882 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.673 local terms energy: -114.433296 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -368.132742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.132742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.132742 (E_RNA) where: Base-Base interactions energy: -244.332 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.100 local terms energy: -123.700144 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -324.352769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.352769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.352769 (E_RNA) where: Base-Base interactions energy: -220.194 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.378 local terms energy: -103.780205 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.070 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -316.308777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.308777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.308777 (E_RNA) where: Base-Base interactions energy: -213.187 where: short stacking energy: -90.048 Base-Backbone interact. energy: -1.024 local terms energy: -102.097055 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -338.373117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.373117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.373117 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.652 local terms energy: -112.257984 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -273.951156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.951156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.951156 (E_RNA) where: Base-Base interactions energy: -182.521 where: short stacking energy: -78.286 Base-Backbone interact. energy: -0.073 local terms energy: -91.357885 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -115.194496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.194496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.194496 (E_RNA) where: Base-Base interactions energy: -48.404 where: short stacking energy: -30.330 Base-Backbone interact. energy: 2.224 local terms energy: -69.014297 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -121.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.788689 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -46.959 Base-Backbone interact. energy: 1.048 local terms energy: -75.611708 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -393.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.597386 (E_RNA) where: Base-Base interactions energy: -257.995 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.633 local terms energy: -134.969241 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.865 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -383.446565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.446565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446565 (E_RNA) where: Base-Base interactions energy: -259.912 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.241 local terms energy: -123.293971 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -375.261705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.261705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.261705 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.218 local terms energy: -114.392084 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -370.788955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.788955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.788955 (E_RNA) where: Base-Base interactions energy: -256.886 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.077 local terms energy: -113.825933 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -317.356899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.356899 (E_RNA) where: Base-Base interactions energy: -218.577 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.225 local terms energy: -98.555015 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -12.815 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -360.131087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.131087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.131087 (E_RNA) where: Base-Base interactions energy: -245.329 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.721 local terms energy: -114.081075 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -34.369 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -338.403079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.403079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.403079 (E_RNA) where: Base-Base interactions energy: -245.875 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.173 local terms energy: -92.355193 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -30.448 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -292.052674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.052674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.052674 (E_RNA) where: Base-Base interactions energy: -196.277 where: short stacking energy: -83.029 Base-Backbone interact. energy: -0.093 local terms energy: -95.682577 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -19.675 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -112.034415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.034415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.034415 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -29.656 Base-Backbone interact. energy: -0.252 local terms energy: -68.996190 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -108.582695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.582695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.582695 (E_RNA) where: Base-Base interactions energy: -29.218 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.286 local terms energy: -79.077856 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -394.403782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.403782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.403782 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -124.318 Base-Backbone interact. energy: -0.343 local terms energy: -131.094877 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -383.893019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.893019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.893019 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -113.823 Base-Backbone interact. energy: -1.112 local terms energy: -123.397907 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -378.748043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.748043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.748043 (E_RNA) where: Base-Base interactions energy: -262.981 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.203 local terms energy: -115.563218 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -370.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.322871 (E_RNA) where: Base-Base interactions energy: -257.430 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.001 local terms energy: -112.891802 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -357.762791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.762791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.762791 (E_RNA) where: Base-Base interactions energy: -248.029 where: short stacking energy: -99.761 Base-Backbone interact. energy: -0.079 local terms energy: -109.654837 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -296.902515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.902515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.902515 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.434 local terms energy: -99.556311 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -19.406 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -324.942038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.942038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.942038 (E_RNA) where: Base-Base interactions energy: -216.405 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.153 local terms energy: -108.384112 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -279.729548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.729548 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.003 local terms energy: -89.928859 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -102.061283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.061283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061283 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -34.026 Base-Backbone interact. energy: -0.351 local terms energy: -67.272955 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -102.675433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.675433 (E_RNA) where: Base-Base interactions energy: -35.789 where: short stacking energy: -30.274 Base-Backbone interact. energy: -0.455 local terms energy: -66.431146 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: 3.516 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: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -387.530447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.530447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.530447 (E_RNA) where: Base-Base interactions energy: -268.959 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.697 local terms energy: -117.873999 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -381.719955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.719955 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.099 local terms energy: -129.660986 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -357.986782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.986782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.986782 (E_RNA) where: Base-Base interactions energy: -256.245 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.060 local terms energy: -101.681856 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -371.725806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.725806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.725806 (E_RNA) where: Base-Base interactions energy: -253.150 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.189 local terms energy: -118.386574 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -357.096752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.096752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.096752 (E_RNA) where: Base-Base interactions energy: -239.660 where: short stacking energy: -106.316 Base-Backbone interact. energy: -0.132 local terms energy: -117.305496 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -17.710 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -352.218016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.218016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218016 (E_RNA) where: Base-Base interactions energy: -239.553 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.674 local terms energy: -111.990696 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -298.018339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.018339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.018339 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -82.860 Base-Backbone interact. energy: 0.444 local terms energy: -104.825645 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -295.256721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.256721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.256721 (E_RNA) where: Base-Base interactions energy: -196.046 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.032 local terms energy: -99.179023 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.801 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: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -114.994643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.994643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.994643 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.996 local terms energy: -76.969667 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -120.358072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358072 (E_RNA) where: Base-Base interactions energy: -53.929 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.602 local terms energy: -65.827585 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -390.961445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.961445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.961445 (E_RNA) where: Base-Base interactions energy: -267.229 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.393 local terms energy: -123.339015 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.233 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -388.518030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.518030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.518030 (E_RNA) where: Base-Base interactions energy: -269.178 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.102 local terms energy: -119.238265 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -372.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.344243 (E_RNA) where: Base-Base interactions energy: -257.484 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.016 local terms energy: -114.843630 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -342.417841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.417841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.417841 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.085 local terms energy: -103.980032 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -362.455509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.455509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.455509 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.239 local terms energy: -119.470788 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -34.217 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: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -364.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.784557 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.016 local terms energy: -105.650328 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -304.170067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.170067 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -86.111 Base-Backbone interact. energy: -0.231 local terms energy: -87.893346 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -22.714 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: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -290.072959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.072959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.072959 (E_RNA) where: Base-Base interactions energy: -192.818 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.087 local terms energy: -97.168177 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -118.869818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.869818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869818 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -32.183 Base-Backbone interact. energy: -0.227 local terms energy: -71.827460 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -12.099 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: 428 Temperature: 1.350000 Total energy: -105.329046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.329046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.329046 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -38.948 Base-Backbone interact. energy: -0.616 local terms energy: -64.076247 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: 2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -387.270856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.270856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.270856 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.232 local terms energy: -128.070571 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.806 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -383.617409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.617409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.617409 (E_RNA) where: Base-Base interactions energy: -258.014 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.581 local terms energy: -125.022252 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -375.617752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617752 (E_RNA) where: Base-Base interactions energy: -263.730 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.017 local terms energy: -111.869971 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -368.697376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.697376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697376 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -114.934 Base-Backbone interact. energy: -0.127 local terms energy: -121.552239 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -360.866664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.866664 (E_RNA) where: Base-Base interactions energy: -249.537 where: short stacking energy: -109.892 Base-Backbone interact. energy: -1.985 local terms energy: -109.344323 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -355.270152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.270152 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.011 local terms energy: -112.448201 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -320.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746115 (E_RNA) where: Base-Base interactions energy: -214.089 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.317 local terms energy: -106.340137 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -298.642553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.642553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.642553 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.195 local terms energy: -88.202976 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -24.023 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -116.407712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.407712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.407712 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -35.206 Base-Backbone interact. energy: -1.470 local terms energy: -74.182642 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -18.567 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -112.956087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.956087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.956087 (E_RNA) where: Base-Base interactions energy: -45.581 where: short stacking energy: -25.624 Base-Backbone interact. energy: -1.483 local terms energy: -65.891448 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 7.602 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -394.820067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.820067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.820067 (E_RNA) where: Base-Base interactions energy: -266.783 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.375 local terms energy: -127.661934 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -378.224291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.224291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.224291 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.142 local terms energy: -117.832513 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -376.700448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.700448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.700448 (E_RNA) where: Base-Base interactions energy: -256.861 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.002 local terms energy: -119.837370 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -368.161672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.161672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.161672 (E_RNA) where: Base-Base interactions energy: -247.388 where: short stacking energy: -103.231 Base-Backbone interact. energy: -0.798 local terms energy: -119.975785 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -359.371164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.371164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.371164 (E_RNA) where: Base-Base interactions energy: -243.472 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.000 local terms energy: -115.898382 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -358.408033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.408033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.408033 (E_RNA) where: Base-Base interactions energy: -247.771 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.680 local terms energy: -109.956719 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -318.473694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.473694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.473694 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -90.984 Base-Backbone interact. energy: -0.107 local terms energy: -96.258352 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -289.694342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694342 (E_RNA) where: Base-Base interactions energy: -196.988 where: short stacking energy: -73.208 Base-Backbone interact. energy: -0.563 local terms energy: -92.143438 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -17.065 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -117.923458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.923458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.923458 (E_RNA) where: Base-Base interactions energy: -30.708 where: short stacking energy: -25.393 Base-Backbone interact. energy: 0.024 local terms energy: -87.239620 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -104.341122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.341122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341122 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.002 local terms energy: -64.745971 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: 0.551 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -393.702945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.702945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702945 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -122.465 Base-Backbone interact. energy: -0.019 local terms energy: -131.179089 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -386.859045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.859045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859045 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.180 local terms energy: -112.866886 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -385.596023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596023 (E_RNA) where: Base-Base interactions energy: -262.783 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.031 local terms energy: -122.781088 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -14.909 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: 431 Temperature: 1.050000 Total energy: -371.910803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.910803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.910803 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.001 local terms energy: -120.237213 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -358.609343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.609343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.609343 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.109 local terms energy: -110.223900 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -351.346215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.346215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.346215 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.136 local terms energy: -108.690169 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -28.248 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: 431 Temperature: 1.200000 Total energy: -308.203667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.203667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.203667 (E_RNA) where: Base-Base interactions energy: -209.447 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.111 local terms energy: -98.646160 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -16.604 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -306.309188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.309188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.309188 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.200 local terms energy: -100.176227 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -118.230811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.230811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.230811 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.549 local terms energy: -73.364877 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -112.302327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.302327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.302327 (E_RNA) where: Base-Base interactions energy: -37.885 where: short stacking energy: -33.955 Base-Backbone interact. energy: 1.690 local terms energy: -76.106762 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -13.437 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -396.591568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.591568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.591568 (E_RNA) where: Base-Base interactions energy: -259.812 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.482 local terms energy: -136.297346 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -383.983658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.983658 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.099 local terms energy: -123.717944 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -370.978611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.978611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.978611 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.027 local terms energy: -122.077100 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.120 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -366.735619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735619 (E_RNA) where: Base-Base interactions energy: -253.038 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.010 local terms energy: -113.687012 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -353.713850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.713850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.713850 (E_RNA) where: Base-Base interactions energy: -246.853 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.619 local terms energy: -106.241757 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -325.891038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891038 (E_RNA) where: Base-Base interactions energy: -223.833 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.230 local terms energy: -101.827646 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -25.477 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -314.231526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.231526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.231526 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.364 local terms energy: -98.302468 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -268.099476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.099476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.099476 (E_RNA) where: Base-Base interactions energy: -181.152 where: short stacking energy: -66.129 Base-Backbone interact. energy: 0.727 local terms energy: -87.674031 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -148.600373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.600373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.600373 (E_RNA) where: Base-Base interactions energy: -88.465 where: short stacking energy: -46.612 Base-Backbone interact. energy: 0.120 local terms energy: -60.255922 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -1.238 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -111.796255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.796255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.796255 (E_RNA) where: Base-Base interactions energy: -37.343 where: short stacking energy: -29.342 Base-Backbone interact. energy: -0.267 local terms energy: -74.186593 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -14.259 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -392.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.283000 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -123.970 Base-Backbone interact. energy: -0.840 local terms energy: -124.394550 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -386.734382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.734382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.734382 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -116.257 Base-Backbone interact. energy: 0.259 local terms energy: -123.978761 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -372.598811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.598811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.598811 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.242 local terms energy: -119.998579 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.674 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -370.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.765154 (E_RNA) where: Base-Base interactions energy: -248.222 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.309 local terms energy: -122.234356 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -365.545337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545337 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.045 local terms energy: -114.412868 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -316.855913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.855913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.855913 (E_RNA) where: Base-Base interactions energy: -216.002 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.479 local terms energy: -100.374339 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -314.951695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951695 (E_RNA) where: Base-Base interactions energy: -216.472 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.063 local terms energy: -98.417253 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -23.287 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -284.379729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.379729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.379729 (E_RNA) where: Base-Base interactions energy: -188.150 where: short stacking energy: -82.328 Base-Backbone interact. energy: -0.117 local terms energy: -96.113344 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -127.550696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.550696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.550696 (E_RNA) where: Base-Base interactions energy: -49.638 where: short stacking energy: -42.723 Base-Backbone interact. energy: 0.566 local terms energy: -78.478669 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -126.870535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.870535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.870535 (E_RNA) where: Base-Base interactions energy: -52.868 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.547 local terms energy: -73.455326 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -394.380163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.380163 (E_RNA) where: Base-Base interactions energy: -269.215 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.176 local terms energy: -124.989295 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -388.329529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.329529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329529 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.013 local terms energy: -121.004350 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -37.276 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -390.802809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.802809 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -117.929 Base-Backbone interact. energy: -0.536 local terms energy: -128.526944 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -371.402654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.402654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.402654 (E_RNA) where: Base-Base interactions energy: -254.143 where: short stacking energy: -112.411 Base-Backbone interact. energy: -0.370 local terms energy: -116.889851 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -12.500 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -363.307544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.307544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.307544 (E_RNA) where: Base-Base interactions energy: -249.128 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.030 local terms energy: -114.149853 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -339.398786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.398786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.398786 (E_RNA) where: Base-Base interactions energy: -227.080 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.364 local terms energy: -111.954953 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -28.680 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: 434 Temperature: 1.200000 Total energy: -315.769330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.769330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.769330 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -86.383 Base-Backbone interact. energy: -1.167 local terms energy: -105.006100 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -297.983130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.983130 (E_RNA) where: Base-Base interactions energy: -193.561 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.567 local terms energy: -103.854901 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -115.197164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.197164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.197164 (E_RNA) where: Base-Base interactions energy: -33.122 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.174 local terms energy: -81.900465 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -110.409438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.409438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.409438 (E_RNA) where: Base-Base interactions energy: -36.232 where: short stacking energy: -34.159 Base-Backbone interact. energy: -0.203 local terms energy: -73.975279 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.493 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: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -396.334925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.334925 (E_RNA) where: Base-Base interactions energy: -268.952 where: short stacking energy: -125.285 Base-Backbone interact. energy: 2.208 local terms energy: -129.591069 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.533 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -391.817415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.817415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.817415 (E_RNA) where: Base-Base interactions energy: -263.855 where: short stacking energy: -117.031 Base-Backbone interact. energy: -2.073 local terms energy: -125.888996 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -38.564 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -368.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.819326 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -107.481 Base-Backbone interact. energy: -0.005 local terms energy: -118.282078 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -362.631653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.631653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.631653 (E_RNA) where: Base-Base interactions energy: -246.701 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.175 local terms energy: -115.756033 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -17.906 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -353.854888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.854888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.854888 (E_RNA) where: Base-Base interactions energy: -243.332 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.121 local terms energy: -110.401280 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -331.891251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.891251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.891251 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.742 local terms energy: -105.656428 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -305.079862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.079862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.079862 (E_RNA) where: Base-Base interactions energy: -209.754 where: short stacking energy: -78.287 Base-Backbone interact. energy: -1.389 local terms energy: -93.937107 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -285.038830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.038830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.038830 (E_RNA) where: Base-Base interactions energy: -195.783 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.104 local terms energy: -89.152076 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -117.291484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.291484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.291484 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -39.292 Base-Backbone interact. energy: -0.515 local terms energy: -75.998537 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -123.288716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.288716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.288716 (E_RNA) where: Base-Base interactions energy: -49.545 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.286 local terms energy: -73.457494 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.896 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -400.101142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.101142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.101142 (E_RNA) where: Base-Base interactions energy: -272.739 where: short stacking energy: -128.846 Base-Backbone interact. energy: -0.002 local terms energy: -127.360356 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -392.354581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354581 (E_RNA) where: Base-Base interactions energy: -264.924 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.594 local terms energy: -126.835895 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -372.871964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.871964 (E_RNA) where: Base-Base interactions energy: -252.833 where: short stacking energy: -108.040 Base-Backbone interact. energy: -0.040 local terms energy: -119.999633 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -385.637628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.637628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.637628 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -116.141 Base-Backbone interact. energy: -0.000 local terms energy: -119.326764 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -36.168 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -358.327540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.327540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.327540 (E_RNA) where: Base-Base interactions energy: -247.081 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.055 local terms energy: -111.191657 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -346.895213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.895213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.895213 (E_RNA) where: Base-Base interactions energy: -230.937 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.059 local terms energy: -115.898812 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -308.928625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.928625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.928625 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.003 local terms energy: -110.003652 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -288.163689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.163689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.163689 (E_RNA) where: Base-Base interactions energy: -193.460 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.381 local terms energy: -94.322012 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -127.684973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.684973 (E_RNA) where: Base-Base interactions energy: -62.764 where: short stacking energy: -24.762 Base-Backbone interact. energy: -0.328 local terms energy: -64.592753 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -13.873 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -103.132040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.132040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.132040 (E_RNA) where: Base-Base interactions energy: -33.129 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.235 local terms energy: -69.767758 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: 3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -393.852132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.852132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.852132 (E_RNA) where: Base-Base interactions energy: -272.172 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.280 local terms energy: -121.400394 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -392.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.889842 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.080 local terms energy: -124.326370 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.944 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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -377.633777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.633777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.633777 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.003 local terms energy: -120.028967 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.968 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -367.546013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.546013 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.005 local terms energy: -122.346298 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.493 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -375.889916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.889916 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.801 local terms energy: -122.272263 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -337.545026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.545026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.545026 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.226 local terms energy: -104.505878 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -317.014884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.014884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.014884 (E_RNA) where: Base-Base interactions energy: -209.820 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.058 local terms energy: -107.137788 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -29.742 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -309.780678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.780678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.780678 (E_RNA) where: Base-Base interactions energy: -216.183 where: short stacking energy: -89.858 Base-Backbone interact. energy: 0.016 local terms energy: -93.613765 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -22.165 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: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -132.453221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.453221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.453221 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.444 local terms energy: -71.314021 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -8.356 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: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -121.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916429 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -35.779 Base-Backbone interact. energy: -0.223 local terms energy: -76.520091 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -386.740754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.740754 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.017 local terms energy: -128.600315 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -378.942923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.942923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942923 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.001 local terms energy: -117.616582 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -374.316754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.316754 (E_RNA) where: Base-Base interactions energy: -249.382 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.040 local terms energy: -124.894695 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -371.393397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393397 (E_RNA) where: Base-Base interactions energy: -256.226 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.182 local terms energy: -114.985320 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -365.425358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.425358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.425358 (E_RNA) where: Base-Base interactions energy: -248.992 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.028 local terms energy: -116.405599 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -339.633353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.633353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.633353 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.371 local terms energy: -108.217905 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -319.402098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.402098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.402098 (E_RNA) where: Base-Base interactions energy: -224.099 where: short stacking energy: -95.729 Base-Backbone interact. energy: 0.306 local terms energy: -95.608663 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -293.673831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.673831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.673831 (E_RNA) where: Base-Base interactions energy: -203.058 where: short stacking energy: -88.668 Base-Backbone interact. energy: -1.089 local terms energy: -89.527242 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -19.604 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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -126.445811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.445811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.445811 (E_RNA) where: Base-Base interactions energy: -45.000 where: short stacking energy: -43.422 Base-Backbone interact. energy: -0.228 local terms energy: -81.218668 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -127.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.365033 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -38.711 Base-Backbone interact. energy: -0.103 local terms energy: -74.497614 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -396.009945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.009945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.009945 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.007 local terms energy: -129.449588 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -384.991544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.991544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.991544 (E_RNA) where: Base-Base interactions energy: -258.662 where: short stacking energy: -113.025 Base-Backbone interact. energy: 0.385 local terms energy: -126.714336 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -389.056072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056072 (E_RNA) where: Base-Base interactions energy: -262.157 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.000 local terms energy: -126.898852 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -368.059279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.059279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.059279 (E_RNA) where: Base-Base interactions energy: -252.496 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.015 local terms energy: -115.547595 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -367.866832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.866832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.866832 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.034 local terms energy: -112.288565 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.810 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -347.502941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.502941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.502941 (E_RNA) where: Base-Base interactions energy: -237.442 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.099 local terms energy: -109.961815 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -307.838920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.838920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.838920 (E_RNA) where: Base-Base interactions energy: -209.028 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.429 local terms energy: -98.382364 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -295.233902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.233902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.233902 (E_RNA) where: Base-Base interactions energy: -196.069 where: short stacking energy: -80.302 Base-Backbone interact. energy: -0.091 local terms energy: -99.074173 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -117.887199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.887199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.887199 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -28.905 Base-Backbone interact. energy: -0.069 local terms energy: -74.207225 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -109.547111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.547111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.547111 (E_RNA) where: Base-Base interactions energy: -29.151 where: short stacking energy: -20.604 Base-Backbone interact. energy: 0.278 local terms energy: -80.674569 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -3.086 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -397.617140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.617140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.617140 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.462 local terms energy: -131.208343 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.249 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -384.886127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.886127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.886127 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.630 local terms energy: -125.385225 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -380.019861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.019861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.019861 (E_RNA) where: Base-Base interactions energy: -260.241 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.001 local terms energy: -119.778305 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -372.305659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.305659 (E_RNA) where: Base-Base interactions energy: -253.651 where: short stacking energy: -110.681 Base-Backbone interact. energy: 0.704 local terms energy: -119.358135 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -359.884944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.884944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.884944 (E_RNA) where: Base-Base interactions energy: -239.966 where: short stacking energy: -105.841 Base-Backbone interact. energy: 0.017 local terms energy: -119.936124 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -344.706340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.706340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.706340 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -109.397 Base-Backbone interact. energy: -0.290 local terms energy: -99.294193 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -312.799509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.799509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.799509 (E_RNA) where: Base-Base interactions energy: -209.657 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.144 local terms energy: -102.997897 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -275.421864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.421864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.421864 (E_RNA) where: Base-Base interactions energy: -174.773 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.043 local terms energy: -100.606554 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -19.245 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -113.066121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066121 (E_RNA) where: Base-Base interactions energy: -41.154 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.189 local terms energy: -71.722947 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -3.472 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: 440 Temperature: 1.350000 Total energy: -108.058772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.058772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.058772 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.107 local terms energy: -67.863507 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -386.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.138771 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.005 local terms energy: -124.410564 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -36.082 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -384.825301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.825301 (E_RNA) where: Base-Base interactions energy: -265.351 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.000 local terms energy: -119.474422 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -390.123177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.123177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123177 (E_RNA) where: Base-Base interactions energy: -262.662 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.004 local terms energy: -127.457497 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -364.804346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.804346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.804346 (E_RNA) where: Base-Base interactions energy: -252.102 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.520 local terms energy: -112.182244 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -363.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.713022 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.001 local terms energy: -113.679494 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -29.429 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -352.631646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631646 (E_RNA) where: Base-Base interactions energy: -240.469 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.844 local terms energy: -111.318402 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -32.449 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: 441 Temperature: 1.200000 Total energy: -293.686984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.686984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.686984 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -82.907 Base-Backbone interact. energy: -0.398 local terms energy: -102.676241 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -289.489250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.489250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.489250 (E_RNA) where: Base-Base interactions energy: -190.413 where: short stacking energy: -70.151 Base-Backbone interact. energy: 0.930 local terms energy: -100.006882 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -116.117501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.117501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.117501 (E_RNA) where: Base-Base interactions energy: -41.524 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.392 local terms energy: -74.201799 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -106.637894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.637894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.637894 (E_RNA) where: Base-Base interactions energy: -34.194 where: short stacking energy: -24.671 Base-Backbone interact. energy: -0.481 local terms energy: -71.962738 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -1.330 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -394.216670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.216670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.216670 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.856 local terms energy: -135.550361 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -22.620 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -388.299683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.299683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.299683 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -113.171 Base-Backbone interact. energy: -1.931 local terms energy: -125.586650 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -21.006 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -376.163489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.163489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.163489 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.035 local terms energy: -120.692885 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -19.713 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -377.286238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.286238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.286238 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.987 local terms energy: -112.617367 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -344.597240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.597240 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.088 local terms energy: -112.536681 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -18.437 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -362.094665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.094665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.094665 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.841 local terms energy: -117.935011 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -287.942981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.942981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.942981 (E_RNA) where: Base-Base interactions energy: -196.484 where: short stacking energy: -88.233 Base-Backbone interact. energy: 2.716 local terms energy: -94.174685 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -29.954 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: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -294.976638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.976638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.976638 (E_RNA) where: Base-Base interactions energy: -205.504 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.675 local terms energy: -88.797492 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -23.689 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -121.048455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.048455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048455 (E_RNA) where: Base-Base interactions energy: -43.295 where: short stacking energy: -43.395 Base-Backbone interact. energy: 0.258 local terms energy: -78.011396 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -102.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.706970 (E_RNA) where: Base-Base interactions energy: -32.911 where: short stacking energy: -32.911 Base-Backbone interact. energy: 2.058 local terms energy: -71.854309 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -14.100 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: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -387.009091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.009091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.009091 (E_RNA) where: Base-Base interactions energy: -264.602 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.049 local terms energy: -122.358318 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.912 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -391.123667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.123667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.123667 (E_RNA) where: Base-Base interactions energy: -257.598 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.477 local terms energy: -133.048817 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -373.461717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.461717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.461717 (E_RNA) where: Base-Base interactions energy: -253.756 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.341 local terms energy: -119.364869 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -373.374039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.374039 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -111.236 Base-Backbone interact. energy: -0.043 local terms energy: -116.274615 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -334.154929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.154929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154929 (E_RNA) where: Base-Base interactions energy: -233.360 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.893 local terms energy: -99.902050 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -27.581 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -347.189157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.189157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.189157 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.113 local terms energy: -99.917032 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -31.372 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -293.155537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.155537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.155537 (E_RNA) where: Base-Base interactions energy: -190.386 where: short stacking energy: -78.482 Base-Backbone interact. energy: -0.061 local terms energy: -102.709107 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -316.830316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.830316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.830316 (E_RNA) where: Base-Base interactions energy: -218.373 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.142 local terms energy: -98.314924 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -25.841 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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -122.635369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.635369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.635369 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -33.652 Base-Backbone interact. energy: -0.422 local terms energy: -73.416012 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -1.045 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: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -115.464238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.464238 (E_RNA) where: Base-Base interactions energy: -51.153 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.307 local terms energy: -64.004830 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -396.211623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.211623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.211623 (E_RNA) where: Base-Base interactions energy: -271.649 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.000 local terms energy: -124.562186 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -392.486760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.486760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486760 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.006 local terms energy: -124.778641 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.520 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -381.314304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.314304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.314304 (E_RNA) where: Base-Base interactions energy: -256.030 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.629 local terms energy: -124.655432 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -372.351741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.351741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.351741 (E_RNA) where: Base-Base interactions energy: -247.693 where: short stacking energy: -108.373 Base-Backbone interact. energy: 1.559 local terms energy: -126.217780 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -357.016268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.016268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.016268 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.576 local terms energy: -107.819528 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -33.751 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -360.294236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.294236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.294236 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.178 local terms energy: -113.208440 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -298.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.975948 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.027 local terms energy: -97.700199 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -276.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.569136 (E_RNA) where: Base-Base interactions energy: -179.716 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.037 local terms energy: -96.816197 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -116.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.574230 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -35.483 Base-Backbone interact. energy: 3.457 local terms energy: -75.644544 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.779 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -108.437546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.437546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437546 (E_RNA) where: Base-Base interactions energy: -49.788 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.364 local terms energy: -58.286142 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -392.986213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.986213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.986213 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.006 local terms energy: -128.762825 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -384.566327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.566327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.566327 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.397 local terms energy: -126.639537 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -377.517499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.517499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.517499 (E_RNA) where: Base-Base interactions energy: -259.028 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.050 local terms energy: -118.440035 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -365.430873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.430873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.430873 (E_RNA) where: Base-Base interactions energy: -248.974 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.736 local terms energy: -115.721059 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -365.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.345970 (E_RNA) where: Base-Base interactions energy: -248.976 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.540 local terms energy: -115.830089 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -345.281780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.281780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.281780 (E_RNA) where: Base-Base interactions energy: -234.766 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.027 local terms energy: -110.489201 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -27.366 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -315.667944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.667944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.667944 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.269 local terms energy: -108.196691 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -300.226356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.226356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.226356 (E_RNA) where: Base-Base interactions energy: -209.296 where: short stacking energy: -92.372 Base-Backbone interact. energy: 0.155 local terms energy: -91.085103 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -11.468 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -123.426944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.426944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.426944 (E_RNA) where: Base-Base interactions energy: -40.170 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.120 local terms energy: -83.137441 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -110.071878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.071878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.071878 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -26.291 Base-Backbone interact. energy: -0.455 local terms energy: -55.817233 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -387.050970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.050970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.050970 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.669 local terms energy: -123.362529 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -386.137964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.137964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.137964 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.838 local terms energy: -121.285546 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -382.205476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.205476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.205476 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.026 local terms energy: -121.721360 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -366.731291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.731291 (E_RNA) where: Base-Base interactions energy: -242.938 where: short stacking energy: -113.717 Base-Backbone interact. energy: 0.481 local terms energy: -124.273926 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -370.497756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497756 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.306 local terms energy: -113.047836 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -35.643 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -311.539987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.539987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.539987 (E_RNA) where: Base-Base interactions energy: -208.373 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.308 local terms energy: -102.858662 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -288.691699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.691699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.691699 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.132 local terms energy: -98.374337 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -17.876 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: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -278.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.848686 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.313 local terms energy: -91.551710 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -110.547444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.547444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.547444 (E_RNA) where: Base-Base interactions energy: -46.138 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.282 local terms energy: -64.127880 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: 4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -102.174949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174949 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.113 local terms energy: -64.452510 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: 2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -396.321207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.321207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.321207 (E_RNA) where: Base-Base interactions energy: -267.478 where: short stacking energy: -121.453 Base-Backbone interact. energy: -1.043 local terms energy: -127.800007 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -35.700 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -375.919723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.919723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.919723 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -114.554 Base-Backbone interact. energy: -0.091 local terms energy: -117.857786 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -370.415141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.415141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.415141 (E_RNA) where: Base-Base interactions energy: -257.599 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.027 local terms energy: -112.789541 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.581591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.581591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581591 (E_RNA) where: Base-Base interactions energy: -253.407 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.187 local terms energy: -119.987350 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -363.412829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.412829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.412829 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.009 local terms energy: -113.350472 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -302.594677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.594677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.594677 (E_RNA) where: Base-Base interactions energy: -196.832 where: short stacking energy: -94.378 Base-Backbone interact. energy: -1.770 local terms energy: -103.992315 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -309.960593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.960593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.960593 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.156 local terms energy: -103.425730 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -263.100873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.100873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.100873 (E_RNA) where: Base-Base interactions energy: -171.310 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.797 local terms energy: -90.993897 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -14.577 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -120.834307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834307 (E_RNA) where: Base-Base interactions energy: -51.080 where: short stacking energy: -51.080 Base-Backbone interact. energy: -0.162 local terms energy: -69.591927 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -107.106342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.106342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106342 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.360 local terms energy: -65.388842 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: 1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -391.309855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.309855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.309855 (E_RNA) where: Base-Base interactions energy: -261.128 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.043 local terms energy: -130.138918 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -382.093906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.093906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.093906 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -120.132 Base-Backbone interact. energy: -1.562 local terms energy: -117.095000 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -385.726825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.726825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.726825 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.164 local terms energy: -123.616237 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -368.699503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.699503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.699503 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.515 local terms energy: -119.805973 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -358.021388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.021388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.021388 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -102.895 Base-Backbone interact. energy: -0.141 local terms energy: -118.371117 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -314.746961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.746961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.746961 (E_RNA) where: Base-Base interactions energy: -222.761 where: short stacking energy: -100.006 Base-Backbone interact. energy: -0.883 local terms energy: -91.102954 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -26.839 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -295.390212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.390212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.390212 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.411 local terms energy: -92.008193 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -8.293 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -298.297319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.297319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.297319 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -86.928 Base-Backbone interact. energy: -2.290 local terms energy: -90.347831 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -102.745020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.745020 (E_RNA) where: Base-Base interactions energy: -31.070 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.193 local terms energy: -71.482225 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: 5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -115.960513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.960513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.960513 (E_RNA) where: Base-Base interactions energy: -54.242 where: short stacking energy: -30.914 Base-Backbone interact. energy: -0.619 local terms energy: -61.099228 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -6.816 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -398.670376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.670376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.670376 (E_RNA) where: Base-Base interactions energy: -271.226 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.305 local terms energy: -127.139749 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -394.364106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.364106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.364106 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.049 local terms energy: -132.611032 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -376.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.778154 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -108.369 Base-Backbone interact. energy: 2.896 local terms energy: -125.030151 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -32.532 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: 449 Temperature: 1.050000 Total energy: -363.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.828830 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -113.727 Base-Backbone interact. energy: -0.627 local terms energy: -115.111842 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -347.866373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866373 (E_RNA) where: Base-Base interactions energy: -238.019 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.560 local terms energy: -109.287995 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -15.222 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -317.314901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.314901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.314901 (E_RNA) where: Base-Base interactions energy: -206.798 where: short stacking energy: -86.636 Base-Backbone interact. energy: 0.317 local terms energy: -110.834154 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -268.685465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.685465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.685465 (E_RNA) where: Base-Base interactions energy: -180.234 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.011 local terms energy: -88.440039 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -307.907453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.907453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.907453 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.310 local terms energy: -107.957035 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -15.175 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: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -122.858386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858386 (E_RNA) where: Base-Base interactions energy: -57.356 where: short stacking energy: -26.084 Base-Backbone interact. energy: -0.314 local terms energy: -65.188995 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -100.295642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.295642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.295642 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.625 local terms energy: -50.153797 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -0.947 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -391.023909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023909 (E_RNA) where: Base-Base interactions energy: -272.625 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.023 local terms energy: -118.376269 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -378.506902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.506902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.506902 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.016 local terms energy: -118.954554 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -380.975220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975220 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.031 local terms energy: -123.721298 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -368.670792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.670792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.670792 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.000 local terms energy: -117.623307 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -357.803716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.803716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.803716 (E_RNA) where: Base-Base interactions energy: -237.492 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.669 local terms energy: -119.642849 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -35.107 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -348.650644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.650644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.650644 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.086 local terms energy: -111.606970 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -10.463 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -313.752129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.752129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.752129 (E_RNA) where: Base-Base interactions energy: -201.315 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.271 local terms energy: -112.166469 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -258.349449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.349449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.349449 (E_RNA) where: Base-Base interactions energy: -167.078 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.170 local terms energy: -91.101385 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -117.969139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.969139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.969139 (E_RNA) where: Base-Base interactions energy: -42.341 where: short stacking energy: -34.183 Base-Backbone interact. energy: -0.140 local terms energy: -75.488404 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -107.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362462 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.417 local terms energy: -64.500389 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -393.222830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222830 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.274 local terms energy: -129.862499 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -21.101 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: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -383.054582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.054582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054582 (E_RNA) where: Base-Base interactions energy: -264.592 where: short stacking energy: -118.540 Base-Backbone interact. energy: -0.777 local terms energy: -117.686216 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -373.263129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.263129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.263129 (E_RNA) where: Base-Base interactions energy: -257.698 where: short stacking energy: -120.893 Base-Backbone interact. energy: 0.071 local terms energy: -115.636771 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -372.204623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.204623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.204623 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.174 local terms energy: -120.830183 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -37.045 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -356.640184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.640184 (E_RNA) where: Base-Base interactions energy: -242.719 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.411 local terms energy: -113.510064 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -30.865 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -353.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703538 (E_RNA) where: Base-Base interactions energy: -239.369 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.081 local terms energy: -114.253316 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -19.010 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -286.634293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.634293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.634293 (E_RNA) where: Base-Base interactions energy: -189.965 where: short stacking energy: -79.419 Base-Backbone interact. energy: 0.315 local terms energy: -96.984094 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -254.665137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.665137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.665137 (E_RNA) where: Base-Base interactions energy: -153.351 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.326 local terms energy: -100.988999 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -17.974 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -115.992241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.992241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.992241 (E_RNA) where: Base-Base interactions energy: -43.872 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.203 local terms energy: -71.916967 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -118.869666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.869666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869666 (E_RNA) where: Base-Base interactions energy: -47.133 where: short stacking energy: -35.400 Base-Backbone interact. energy: -0.078 local terms energy: -71.658592 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -394.907430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.907430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.907430 (E_RNA) where: Base-Base interactions energy: -268.503 where: short stacking energy: -118.283 Base-Backbone interact. energy: -0.455 local terms energy: -125.949425 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -375.329376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.329376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.329376 (E_RNA) where: Base-Base interactions energy: -255.831 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.665 local terms energy: -118.833731 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -372.548769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.548769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.548769 (E_RNA) where: Base-Base interactions energy: -245.844 where: short stacking energy: -114.868 Base-Backbone interact. energy: -1.324 local terms energy: -125.381435 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -374.987813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987813 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.282 local terms energy: -117.033537 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -370.115278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.115278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115278 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -118.844 Base-Backbone interact. energy: 1.104 local terms energy: -119.388082 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -350.733748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.733748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.733748 (E_RNA) where: Base-Base interactions energy: -239.702 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.001 local terms energy: -111.031081 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -256.259502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.259502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259502 (E_RNA) where: Base-Base interactions energy: -172.754 where: short stacking energy: -70.589 Base-Backbone interact. energy: 2.417 local terms energy: -85.922823 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -19.792 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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -281.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.292362 (E_RNA) where: Base-Base interactions energy: -185.434 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.169 local terms energy: -95.689684 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -126.306841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.306841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.306841 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -36.645 Base-Backbone interact. energy: -0.248 local terms energy: -82.985438 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -110.484360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.484360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.484360 (E_RNA) where: Base-Base interactions energy: -32.682 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.329 local terms energy: -77.473568 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.617 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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -396.019022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019022 (E_RNA) where: Base-Base interactions energy: -272.400 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.590 local terms energy: -123.028555 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -36.845 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -387.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.393355 (E_RNA) where: Base-Base interactions energy: -266.101 where: short stacking energy: -119.594 Base-Backbone interact. energy: -0.006 local terms energy: -121.286230 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -374.823869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.823869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.823869 (E_RNA) where: Base-Base interactions energy: -259.123 where: short stacking energy: -114.020 Base-Backbone interact. energy: -0.016 local terms energy: -115.684630 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -10.884 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -371.967298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.967298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967298 (E_RNA) where: Base-Base interactions energy: -256.752 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.257 local terms energy: -114.958014 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -39.465 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: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -363.720998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.720998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.720998 (E_RNA) where: Base-Base interactions energy: -245.840 where: short stacking energy: -108.773 Base-Backbone interact. energy: -1.120 local terms energy: -116.761142 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -354.266879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.266879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.266879 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -107.410 Base-Backbone interact. energy: 2.304 local terms energy: -111.461928 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -33.115 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -265.117407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.117407 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.115 local terms energy: -82.146973 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -8.220 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -295.421881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.421881 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.148 local terms energy: -92.710170 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -20.504 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: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -139.093422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.093422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.093422 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -49.632 Base-Backbone interact. energy: -0.314 local terms energy: -88.860301 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -104.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.827118 (E_RNA) where: Base-Base interactions energy: -40.369 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.491 local terms energy: -63.967849 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -392.067247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.067247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.067247 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.001 local terms energy: -134.316383 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.288 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -384.446579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446579 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.410 local terms energy: -125.849713 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -375.428712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.428712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428712 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.168 local terms energy: -122.172118 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -20.468 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -369.833902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.833902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.833902 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.575 local terms energy: -120.222417 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -355.075532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.075532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.075532 (E_RNA) where: Base-Base interactions energy: -237.847 where: short stacking energy: -103.679 Base-Backbone interact. energy: -0.089 local terms energy: -117.139690 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.017 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -341.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.766783 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.004 local terms energy: -105.629704 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -16.534 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -304.990130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.990130 (E_RNA) where: Base-Base interactions energy: -204.097 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.312 local terms energy: -100.581457 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -20.889 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: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -271.720011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.720011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.720011 (E_RNA) where: Base-Base interactions energy: -173.642 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.728 local terms energy: -97.349958 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -22.177 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -119.446830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.446830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.446830 (E_RNA) where: Base-Base interactions energy: -52.213 where: short stacking energy: -41.955 Base-Backbone interact. energy: 0.168 local terms energy: -67.402110 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -105.173930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.173930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.173930 (E_RNA) where: Base-Base interactions energy: -39.502 where: short stacking energy: -38.765 Base-Backbone interact. energy: 0.830 local terms energy: -66.501505 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: 0.206 tors. eta vs tors. theta energy: -7.029 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -390.558291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558291 (E_RNA) where: Base-Base interactions energy: -260.432 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.019 local terms energy: -130.106688 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -19.256 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -391.462465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.462465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.462465 (E_RNA) where: Base-Base interactions energy: -263.981 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.131 local terms energy: -127.350673 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -374.712485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.712485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712485 (E_RNA) where: Base-Base interactions energy: -253.338 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.227 local terms energy: -121.147832 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -370.033994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.033994 (E_RNA) where: Base-Base interactions energy: -259.051 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.488 local terms energy: -110.494338 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -10.432 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -360.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.137518 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.046 local terms energy: -110.853238 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -314.963805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.963805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.963805 (E_RNA) where: Base-Base interactions energy: -202.463 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.318 local terms energy: -112.182237 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -27.807 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -286.756822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.756822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.756822 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -72.269 Base-Backbone interact. energy: -0.878 local terms energy: -100.497559 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -236.179696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.179696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.179696 (E_RNA) where: Base-Base interactions energy: -148.979 where: short stacking energy: -59.692 Base-Backbone interact. energy: -2.528 local terms energy: -84.672249 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -111.076723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.076723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.076723 (E_RNA) where: Base-Base interactions energy: -41.824 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.178 local terms energy: -69.075015 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.898 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: 455 Temperature: 1.350000 Total energy: -117.508965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.508965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.508965 (E_RNA) where: Base-Base interactions energy: -51.891 where: short stacking energy: -42.403 Base-Backbone interact. energy: -0.314 local terms energy: -65.304142 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -398.387276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.387276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387276 (E_RNA) where: Base-Base interactions energy: -270.103 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.356 local terms energy: -127.928446 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -389.211452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.211452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.211452 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.298 local terms energy: -122.586645 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -372.270399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.270399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.270399 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -108.360 Base-Backbone interact. energy: 0.755 local terms energy: -129.118784 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.630 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -366.838606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.838606 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -114.501 Base-Backbone interact. energy: 1.437 local terms energy: -119.090568 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -357.104978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.104978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.104978 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -114.028 Base-Backbone interact. energy: 0.869 local terms energy: -105.718312 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -314.849188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.849188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.849188 (E_RNA) where: Base-Base interactions energy: -212.634 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.381 local terms energy: -101.833961 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -254.539915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539915 (E_RNA) where: Base-Base interactions energy: -165.735 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.507 local terms energy: -88.297871 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -282.610206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.610206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.610206 (E_RNA) where: Base-Base interactions energy: -188.986 where: short stacking energy: -87.468 Base-Backbone interact. energy: -0.196 local terms energy: -93.428940 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -117.334084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.334084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.334084 (E_RNA) where: Base-Base interactions energy: -40.956 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.261 local terms energy: -76.116475 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -6.178 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -104.233181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.233181 (E_RNA) where: Base-Base interactions energy: -35.809 where: short stacking energy: -24.730 Base-Backbone interact. energy: -0.326 local terms energy: -68.098835 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -11.721 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -393.267198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267198 (E_RNA) where: Base-Base interactions energy: -265.643 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.033 local terms energy: -127.590934 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -391.309593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.309593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.309593 (E_RNA) where: Base-Base interactions energy: -268.021 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.441 local terms energy: -122.847640 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -371.715379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.715379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.715379 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.005 local terms energy: -114.976981 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -28.703 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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -381.715938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715938 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.011 local terms energy: -119.010009 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -352.297370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.297370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.297370 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.529 local terms energy: -107.959171 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -316.471507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.471507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.471507 (E_RNA) where: Base-Base interactions energy: -210.565 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.669 local terms energy: -105.237574 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -266.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.174894 (E_RNA) where: Base-Base interactions energy: -170.609 where: short stacking energy: -75.218 Base-Backbone interact. energy: -0.124 local terms energy: -95.442096 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -270.323265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.323265 (E_RNA) where: Base-Base interactions energy: -175.928 where: short stacking energy: -81.342 Base-Backbone interact. energy: -0.912 local terms energy: -93.483201 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -107.344605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.344605 (E_RNA) where: Base-Base interactions energy: -51.432 where: short stacking energy: -21.364 Base-Backbone interact. energy: -0.488 local terms energy: -55.425106 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: 8.723 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -107.059481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.059481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.059481 (E_RNA) where: Base-Base interactions energy: -43.978 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.129 local terms energy: -62.952526 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.044 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -388.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635917 (E_RNA) where: Base-Base interactions energy: -254.385 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.010 local terms energy: -134.241685 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -385.114369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.114369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.114369 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.421 local terms energy: -124.683602 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.569 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -369.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.697405 (E_RNA) where: Base-Base interactions energy: -249.784 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.452 local terms energy: -119.460915 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -368.580995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.580995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.580995 (E_RNA) where: Base-Base interactions energy: -248.787 where: short stacking energy: -112.890 Base-Backbone interact. energy: -0.105 local terms energy: -119.689428 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -34.729 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -350.511788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.511788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.511788 (E_RNA) where: Base-Base interactions energy: -242.507 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.096 local terms energy: -107.908437 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -309.648082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.648082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.648082 (E_RNA) where: Base-Base interactions energy: -205.537 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.117 local terms energy: -103.993954 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -271.967500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.967500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.967500 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.416 local terms energy: -90.247620 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -19.946 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -239.270659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.270659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.270659 (E_RNA) where: Base-Base interactions energy: -152.126 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.209 local terms energy: -86.936295 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -108.638906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.638906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.638906 (E_RNA) where: Base-Base interactions energy: -43.497 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.205 local terms energy: -64.937047 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -105.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.225084 (E_RNA) where: Base-Base interactions energy: -29.791 where: short stacking energy: -29.791 Base-Backbone interact. energy: 0.038 local terms energy: -75.472505 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -388.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455736 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.011 local terms energy: -124.762703 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.578 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -400.159519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.159519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.159519 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -124.679 Base-Backbone interact. energy: -0.042 local terms energy: -127.699666 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -18.923 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -371.349282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.349282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.349282 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.634 local terms energy: -111.843247 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -372.661940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.661940 (E_RNA) where: Base-Base interactions energy: -241.929 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.098 local terms energy: -130.635213 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -362.099619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.099619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.099619 (E_RNA) where: Base-Base interactions energy: -241.044 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.103 local terms energy: -120.952583 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -311.351033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.351033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.351033 (E_RNA) where: Base-Base interactions energy: -201.153 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.422 local terms energy: -109.775857 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -286.074632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074632 (E_RNA) where: Base-Base interactions energy: -182.511 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.159 local terms energy: -103.404647 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -29.075 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -209.252848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.252848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.252848 (E_RNA) where: Base-Base interactions energy: -123.037 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.266 local terms energy: -85.949023 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -114.327349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.327349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.327349 (E_RNA) where: Base-Base interactions energy: -33.676 where: short stacking energy: -33.583 Base-Backbone interact. energy: 0.755 local terms energy: -81.405959 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -3.731 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -106.394784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.394784 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -32.745 Base-Backbone interact. energy: -0.591 local terms energy: -62.816881 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -400.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.033255 (E_RNA) where: Base-Base interactions energy: -269.146 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.124 local terms energy: -130.763423 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.927 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -388.745390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.745390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.745390 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.000 local terms energy: -129.081224 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.733 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: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -382.910291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.910291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.910291 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.049 local terms energy: -126.522823 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -367.703118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.703118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.703118 (E_RNA) where: Base-Base interactions energy: -248.214 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.169 local terms energy: -119.320302 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -369.998502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.998502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.998502 (E_RNA) where: Base-Base interactions energy: -252.838 where: short stacking energy: -117.023 Base-Backbone interact. energy: 0.211 local terms energy: -117.371139 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -16.827 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: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -306.454643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.454643 (E_RNA) where: Base-Base interactions energy: -202.324 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.848 local terms energy: -103.281880 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -267.669568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.669568 (E_RNA) where: Base-Base interactions energy: -183.350 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.307 local terms energy: -84.012521 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -222.132686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.132686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.132686 (E_RNA) where: Base-Base interactions energy: -141.230 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.510 local terms energy: -80.392488 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -122.768736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.768736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.768736 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -31.257 Base-Backbone interact. energy: -0.176 local terms energy: -73.206686 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -106.047228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.047228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.047228 (E_RNA) where: Base-Base interactions energy: -30.187 where: short stacking energy: -30.142 Base-Backbone interact. energy: 0.233 local terms energy: -76.093678 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: 3.052 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -396.143433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.143433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.143433 (E_RNA) where: Base-Base interactions energy: -270.484 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.614 local terms energy: -125.045125 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -381.806533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.806533 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.060 local terms energy: -120.828836 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -34.512 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -372.494603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.494603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.494603 (E_RNA) where: Base-Base interactions energy: -253.022 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.100 local terms energy: -119.372592 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -367.602931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.602931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602931 (E_RNA) where: Base-Base interactions energy: -243.447 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.001 local terms energy: -124.154886 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -354.053059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.053059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.053059 (E_RNA) where: Base-Base interactions energy: -245.172 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.179 local terms energy: -108.701950 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -312.672565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.672565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.672565 (E_RNA) where: Base-Base interactions energy: -204.603 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.633 local terms energy: -107.436744 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -278.023231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.023231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.023231 (E_RNA) where: Base-Base interactions energy: -189.269 where: short stacking energy: -76.687 Base-Backbone interact. energy: -1.231 local terms energy: -87.523207 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -201.716336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.716336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.716336 (E_RNA) where: Base-Base interactions energy: -114.443 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.507 local terms energy: -86.767062 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -11.684 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: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -113.768869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.768869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.768869 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -32.473 Base-Backbone interact. energy: -0.139 local terms energy: -72.753038 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -0.128 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -103.782761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.782761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.782761 (E_RNA) where: Base-Base interactions energy: -32.853 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.338 local terms energy: -70.591956 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: 0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -389.253741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.253741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.253741 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -121.906 Base-Backbone interact. energy: -0.004 local terms energy: -126.283171 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -381.769663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.769663 (E_RNA) where: Base-Base interactions energy: -255.350 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.604 local terms energy: -125.815279 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -33.476 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -383.633743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.633743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.633743 (E_RNA) where: Base-Base interactions energy: -258.842 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.625 local terms energy: -124.166448 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.001 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -370.621713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.621713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.621713 (E_RNA) where: Base-Base interactions energy: -252.302 where: short stacking energy: -110.101 Base-Backbone interact. energy: -2.471 local terms energy: -115.848757 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -355.863566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.863566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.863566 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.655 local terms energy: -109.529325 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -305.910146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.910146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.910146 (E_RNA) where: Base-Base interactions energy: -203.909 where: short stacking energy: -93.707 Base-Backbone interact. energy: 0.656 local terms energy: -102.657401 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -229.266594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266594 (E_RNA) where: Base-Base interactions energy: -134.282 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.896 local terms energy: -94.088372 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -259.473206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.473206 (E_RNA) where: Base-Base interactions energy: -175.446 where: short stacking energy: -63.498 Base-Backbone interact. energy: 2.125 local terms energy: -86.151650 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -13.531 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -112.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.728788 (E_RNA) where: Base-Base interactions energy: -53.461 where: short stacking energy: -53.461 Base-Backbone interact. energy: 0.505 local terms energy: -59.772367 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -102.383826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.383826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.383826 (E_RNA) where: Base-Base interactions energy: -38.723 where: short stacking energy: -22.667 Base-Backbone interact. energy: 2.302 local terms energy: -65.962829 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: 4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -401.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.044082 (E_RNA) where: Base-Base interactions energy: -268.724 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.408 local terms energy: -131.912094 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -379.594912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.594912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594912 (E_RNA) where: Base-Base interactions energy: -253.915 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.798 local terms energy: -124.881283 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -19.912 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -379.471417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471417 (E_RNA) where: Base-Base interactions energy: -256.998 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.034 local terms energy: -122.440196 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -364.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.383258 (E_RNA) where: Base-Base interactions energy: -250.364 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.136 local terms energy: -113.882563 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -363.013936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.013936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.013936 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.002 local terms energy: -114.108846 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -316.568021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.568021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.568021 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.158 local terms energy: -101.834343 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -300.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.761215 (E_RNA) where: Base-Base interactions energy: -193.187 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.198 local terms energy: -107.375942 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -29.528 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -268.533601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.533601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533601 (E_RNA) where: Base-Base interactions energy: -171.799 where: short stacking energy: -76.038 Base-Backbone interact. energy: -1.102 local terms energy: -95.633070 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -101.523981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.523981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.523981 (E_RNA) where: Base-Base interactions energy: -23.269 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.226 local terms energy: -78.029347 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -110.672666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.672666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.672666 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.356 local terms energy: -62.117654 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -389.184743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184743 (E_RNA) where: Base-Base interactions energy: -263.167 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.443 local terms energy: -125.574026 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.564 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: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -386.366965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.366965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.366965 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -122.775 Base-Backbone interact. energy: -1.782 local terms energy: -122.130555 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -382.161479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161479 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.605 local terms energy: -124.377434 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -361.924514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.924514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.924514 (E_RNA) where: Base-Base interactions energy: -235.423 where: short stacking energy: -104.094 Base-Backbone interact. energy: -0.026 local terms energy: -126.476303 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -324.610982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610982 (E_RNA) where: Base-Base interactions energy: -211.523 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.281 local terms energy: -112.807494 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -363.698311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.698311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.698311 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -97.895 Base-Backbone interact. energy: -0.416 local terms energy: -120.755171 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -270.375534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.375534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.375534 (E_RNA) where: Base-Base interactions energy: -186.439 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.270 local terms energy: -83.667110 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -306.736559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.736559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.736559 (E_RNA) where: Base-Base interactions energy: -202.366 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.734 local terms energy: -103.636517 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -133.562307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.562307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.562307 (E_RNA) where: Base-Base interactions energy: -59.821 where: short stacking energy: -50.026 Base-Backbone interact. energy: 0.201 local terms energy: -73.942788 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -9.136 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -113.101270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.101270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.101270 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -41.634 Base-Backbone interact. energy: 1.208 local terms energy: -71.612609 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -392.186017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.186017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.186017 (E_RNA) where: Base-Base interactions energy: -271.720 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.068 local terms energy: -120.398717 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -36.082 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -388.658899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.658899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.658899 (E_RNA) where: Base-Base interactions energy: -261.493 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.291 local terms energy: -126.874983 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -39.729 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -370.717845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.717845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.717845 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.002 local terms energy: -114.617579 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -363.527838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.527838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.527838 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.157 local terms energy: -116.634836 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -307.413150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.413150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413150 (E_RNA) where: Base-Base interactions energy: -195.480 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.885 local terms energy: -111.047682 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -332.363132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.363132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.363132 (E_RNA) where: Base-Base interactions energy: -227.408 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.637 local terms energy: -104.318532 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -278.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.491961 (E_RNA) where: Base-Base interactions energy: -190.298 where: short stacking energy: -78.049 Base-Backbone interact. energy: -0.218 local terms energy: -87.975098 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.321 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: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -306.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.414901 (E_RNA) where: Base-Base interactions energy: -209.297 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.111 local terms energy: -97.006481 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -26.881 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: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -131.720661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.720661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.720661 (E_RNA) where: Base-Base interactions energy: -50.686 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.086 local terms energy: -80.948000 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -104.030945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.030945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030945 (E_RNA) where: Base-Base interactions energy: -36.676 where: short stacking energy: -31.838 Base-Backbone interact. energy: -0.220 local terms energy: -67.133984 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -2.324 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: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -395.107828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.107828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.107828 (E_RNA) where: Base-Base interactions energy: -260.910 where: short stacking energy: -114.873 Base-Backbone interact. energy: -1.459 local terms energy: -132.738395 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.825 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -374.074813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.074813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.074813 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.169 local terms energy: -117.994543 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -365.636578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.636578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.636578 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.446 local terms energy: -107.649876 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.515 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -382.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.928286 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.011 local terms energy: -126.704323 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -370.397274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.397274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.397274 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.606 local terms energy: -111.932388 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -300.037378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.037378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.037378 (E_RNA) where: Base-Base interactions energy: -194.068 where: short stacking energy: -78.993 Base-Backbone interact. energy: -0.479 local terms energy: -105.490300 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -19.874 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -320.563556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.563556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.563556 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -92.794 Base-Backbone interact. energy: 1.886 local terms energy: -114.179075 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -31.559 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -277.237121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.237121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.237121 (E_RNA) where: Base-Base interactions energy: -186.027 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.115 local terms energy: -91.095260 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.968 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: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -105.538885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.538885 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -35.409 Base-Backbone interact. energy: 3.288 local terms energy: -73.439072 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -0.861 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -102.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.302081 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -28.443 Base-Backbone interact. energy: -0.664 local terms energy: -63.899951 where: bonds (distance) C4'-P energy: -10.084 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: 3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -396.332572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.332572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.332572 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -117.886 Base-Backbone interact. energy: -1.192 local terms energy: -127.748401 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -391.207858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.207858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.207858 (E_RNA) where: Base-Base interactions energy: -264.033 where: short stacking energy: -115.544 Base-Backbone interact. energy: -0.001 local terms energy: -127.174178 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -371.575530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.575530 (E_RNA) where: Base-Base interactions energy: -252.233 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.003 local terms energy: -119.340418 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -14.537 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: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -376.562124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.562124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.562124 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.582 local terms energy: -121.276371 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -18.151 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -362.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.777300 (E_RNA) where: Base-Base interactions energy: -247.663 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.248 local terms energy: -114.866897 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -34.968 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -318.759580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.759580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.759580 (E_RNA) where: Base-Base interactions energy: -217.982 where: short stacking energy: -81.314 Base-Backbone interact. energy: -0.973 local terms energy: -99.804674 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -318.892007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.892007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.892007 (E_RNA) where: Base-Base interactions energy: -209.255 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.232 local terms energy: -109.404992 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -27.586 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -283.163013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.163013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.163013 (E_RNA) where: Base-Base interactions energy: -192.574 where: short stacking energy: -82.529 Base-Backbone interact. energy: 1.159 local terms energy: -91.748333 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -109.152943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.152943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.152943 (E_RNA) where: Base-Base interactions energy: -36.194 where: short stacking energy: -23.655 Base-Backbone interact. energy: -0.318 local terms energy: -72.640926 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -109.582147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.582147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.582147 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -37.221 Base-Backbone interact. energy: -0.200 local terms energy: -72.161295 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -2.867 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -391.751344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.751344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.751344 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.011 local terms energy: -130.695039 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -379.540620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.540620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.540620 (E_RNA) where: Base-Base interactions energy: -251.803 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.042 local terms energy: -127.695672 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -383.453641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.453641 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.707 local terms energy: -125.873627 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -372.897578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.897578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.897578 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.045 local terms energy: -112.161571 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -363.406000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.406000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.406000 (E_RNA) where: Base-Base interactions energy: -246.196 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.023 local terms energy: -117.187460 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -315.937323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.937323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.937323 (E_RNA) where: Base-Base interactions energy: -217.495 where: short stacking energy: -88.905 Base-Backbone interact. energy: 1.257 local terms energy: -99.699643 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -284.596206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.596206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.596206 (E_RNA) where: Base-Base interactions energy: -186.037 where: short stacking energy: -79.823 Base-Backbone interact. energy: -0.070 local terms energy: -98.489830 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -293.516295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.516295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.516295 (E_RNA) where: Base-Base interactions energy: -198.704 where: short stacking energy: -88.522 Base-Backbone interact. energy: -0.545 local terms energy: -94.267912 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -8.558 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: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -116.195906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.195906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.195906 (E_RNA) where: Base-Base interactions energy: -52.580 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.754 local terms energy: -62.862187 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -109.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.291818 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -24.301 Base-Backbone interact. energy: -0.284 local terms energy: -67.124291 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: 3.745 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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -392.023480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.023480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.023480 (E_RNA) where: Base-Base interactions energy: -258.161 where: short stacking energy: -114.016 Base-Backbone interact. energy: -0.428 local terms energy: -133.434955 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -384.073921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.073921 (E_RNA) where: Base-Base interactions energy: -262.345 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.101 local terms energy: -121.627989 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -379.120990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.120990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.120990 (E_RNA) where: Base-Base interactions energy: -252.971 where: short stacking energy: -115.004 Base-Backbone interact. energy: -0.267 local terms energy: -125.882002 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -374.781578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.781578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.781578 (E_RNA) where: Base-Base interactions energy: -259.449 where: short stacking energy: -115.497 Base-Backbone interact. energy: -0.024 local terms energy: -115.308755 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -376.480125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.480125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.480125 (E_RNA) where: Base-Base interactions energy: -255.678 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.160 local terms energy: -120.642169 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -33.379 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -315.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.746345 (E_RNA) where: Base-Base interactions energy: -213.635 where: short stacking energy: -73.442 Base-Backbone interact. energy: 1.118 local terms energy: -103.229642 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -24.680 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: 469 Temperature: 1.200000 Total energy: -280.661987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.661987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.661987 (E_RNA) where: Base-Base interactions energy: -179.032 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.148 local terms energy: -101.481646 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -293.403867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.403867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.403867 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -86.250 Base-Backbone interact. energy: 0.712 local terms energy: -97.700389 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -124.639545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.639545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.639545 (E_RNA) where: Base-Base interactions energy: -50.119 where: short stacking energy: -43.393 Base-Backbone interact. energy: -0.320 local terms energy: -74.200867 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -108.112072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112072 (E_RNA) where: Base-Base interactions energy: -29.585 where: short stacking energy: -28.492 Base-Backbone interact. energy: -0.024 local terms energy: -78.503053 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -389.417711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417711 (E_RNA) where: Base-Base interactions energy: -270.294 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.087 local terms energy: -119.037120 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -12.963 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -385.724786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.724786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.724786 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.001 local terms energy: -122.148005 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -374.952610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.952610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.952610 (E_RNA) where: Base-Base interactions energy: -256.452 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.061 local terms energy: -118.439695 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.830 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -369.555232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.555232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555232 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.638 local terms energy: -115.811443 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -368.631905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.631905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.631905 (E_RNA) where: Base-Base interactions energy: -253.120 where: short stacking energy: -110.526 Base-Backbone interact. energy: 0.234 local terms energy: -115.745734 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -34.717 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -323.028129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.028129 (E_RNA) where: Base-Base interactions energy: -221.777 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.923 local terms energy: -100.327927 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -24.715 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -299.730378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.730378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.730378 (E_RNA) where: Base-Base interactions energy: -195.876 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.030 local terms energy: -103.824148 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -286.738825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.738825 (E_RNA) where: Base-Base interactions energy: -192.681 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.765 local terms energy: -93.292903 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -19.795 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -104.684946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.684946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.684946 (E_RNA) where: Base-Base interactions energy: -37.315 where: short stacking energy: -35.126 Base-Backbone interact. energy: -0.226 local terms energy: -67.143954 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -0.806 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: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -107.625581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.625581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.625581 (E_RNA) where: Base-Base interactions energy: -32.586 where: short stacking energy: -30.662 Base-Backbone interact. energy: -0.845 local terms energy: -74.194592 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -11.775 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -395.501051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.501051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.501051 (E_RNA) where: Base-Base interactions energy: -270.086 where: short stacking energy: -119.026 Base-Backbone interact. energy: -0.266 local terms energy: -125.149382 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -360.567475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.567475 (E_RNA) where: Base-Base interactions energy: -238.812 where: short stacking energy: -104.333 Base-Backbone interact. energy: -0.964 local terms energy: -120.790670 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -365.428787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428787 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -104.969 Base-Backbone interact. energy: -0.086 local terms energy: -115.816070 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -373.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.530006 (E_RNA) where: Base-Base interactions energy: -256.054 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.034 local terms energy: -117.442283 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -348.638118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.638118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.638118 (E_RNA) where: Base-Base interactions energy: -241.054 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.041 local terms energy: -107.542602 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -326.983683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.983683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.983683 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.112 local terms energy: -114.761281 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -306.541007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.541007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.541007 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.158 local terms energy: -101.831382 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -257.564770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.564770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.564770 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -80.424 Base-Backbone interact. energy: -0.877 local terms energy: -81.117085 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -22.709 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -128.734949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.734949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.734949 (E_RNA) where: Base-Base interactions energy: -49.193 where: short stacking energy: -46.594 Base-Backbone interact. energy: 1.587 local terms energy: -81.128919 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -102.921664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.921664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921664 (E_RNA) where: Base-Base interactions energy: -36.047 where: short stacking energy: -36.047 Base-Backbone interact. energy: -0.057 local terms energy: -66.817353 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -386.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.474827 (E_RNA) where: Base-Base interactions energy: -263.232 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.075 local terms energy: -123.167934 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -37.285 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: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -375.906100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.906100 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -116.777 Base-Backbone interact. energy: -0.277 local terms energy: -119.557198 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -373.000521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.000521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.000521 (E_RNA) where: Base-Base interactions energy: -253.280 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.380 local terms energy: -119.340726 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -365.366578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366578 (E_RNA) where: Base-Base interactions energy: -249.025 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.101 local terms energy: -116.240562 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -361.456427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.456427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.456427 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.125 local terms energy: -124.993125 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -335.284622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.284622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.284622 (E_RNA) where: Base-Base interactions energy: -229.399 where: short stacking energy: -101.150 Base-Backbone interact. energy: 1.569 local terms energy: -107.454456 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -263.756151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.756151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.756151 (E_RNA) where: Base-Base interactions energy: -164.292 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.379 local terms energy: -99.084278 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -18.006 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -294.161641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.161641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.161641 (E_RNA) where: Base-Base interactions energy: -194.953 where: short stacking energy: -77.681 Base-Backbone interact. energy: -0.540 local terms energy: -98.669158 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -25.601 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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -110.389699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.389699 (E_RNA) where: Base-Base interactions energy: -34.553 where: short stacking energy: -34.653 Base-Backbone interact. energy: -1.002 local terms energy: -74.835085 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -1.317 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: 472 Temperature: 1.350000 Total energy: -115.990923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.990923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.990923 (E_RNA) where: Base-Base interactions energy: -53.331 where: short stacking energy: -40.480 Base-Backbone interact. energy: 0.333 local terms energy: -62.992635 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -391.993981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.993981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.993981 (E_RNA) where: Base-Base interactions energy: -270.476 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.107 local terms energy: -121.411286 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -380.478783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.478783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.478783 (E_RNA) where: Base-Base interactions energy: -259.761 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.114 local terms energy: -120.603947 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.529 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: 473 Temperature: 1.000000 Total energy: -389.333410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.333410 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.003 local terms energy: -127.183689 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -371.965257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965257 (E_RNA) where: Base-Base interactions energy: -253.219 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.031 local terms energy: -118.715169 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -370.340873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340873 (E_RNA) where: Base-Base interactions energy: -250.267 where: short stacking energy: -109.315 Base-Backbone interact. energy: -0.141 local terms energy: -119.932715 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -327.905346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.905346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.905346 (E_RNA) where: Base-Base interactions energy: -224.235 where: short stacking energy: -96.589 Base-Backbone interact. energy: -0.595 local terms energy: -103.075161 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -253.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.251275 (E_RNA) where: Base-Base interactions energy: -173.499 where: short stacking energy: -68.423 Base-Backbone interact. energy: -1.408 local terms energy: -78.344369 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -341.087583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.087583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.087583 (E_RNA) where: Base-Base interactions energy: -238.010 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.090 local terms energy: -102.988071 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -30.470 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: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -117.917147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.917147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.917147 (E_RNA) where: Base-Base interactions energy: -39.225 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.300 local terms energy: -78.392643 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -3.806 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -130.031613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.031613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.031613 (E_RNA) where: Base-Base interactions energy: -58.590 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.594 local terms energy: -70.847750 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -384.989778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.989778 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -108.244 Base-Backbone interact. energy: 1.109 local terms energy: -120.832897 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -375.330941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.330941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.330941 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.853 local terms energy: -118.496072 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.918 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -379.606585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.606585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.606585 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.010 local terms energy: -124.159805 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.678 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -370.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088010 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.029 local terms energy: -124.180469 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -372.772984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.772984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.772984 (E_RNA) where: Base-Base interactions energy: -258.464 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.042 local terms energy: -114.267436 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -326.775619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.775619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.775619 (E_RNA) where: Base-Base interactions energy: -223.515 where: short stacking energy: -90.460 Base-Backbone interact. energy: -1.413 local terms energy: -101.847677 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -355.790608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.790608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.790608 (E_RNA) where: Base-Base interactions energy: -240.444 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.102 local terms energy: -115.245236 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -17.182 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: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -257.117499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.117499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.117499 (E_RNA) where: Base-Base interactions energy: -167.839 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.535 local terms energy: -88.743810 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -113.439750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.439750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.439750 (E_RNA) where: Base-Base interactions energy: -41.854 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.272 local terms energy: -71.313459 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -110.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441532 (E_RNA) where: Base-Base interactions energy: -48.140 where: short stacking energy: -28.124 Base-Backbone interact. energy: 0.064 local terms energy: -62.365264 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -394.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.114865 (E_RNA) where: Base-Base interactions energy: -266.133 where: short stacking energy: -123.068 Base-Backbone interact. energy: -0.002 local terms energy: -127.979468 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -379.568481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.568481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568481 (E_RNA) where: Base-Base interactions energy: -264.413 where: short stacking energy: -116.960 Base-Backbone interact. energy: 1.272 local terms energy: -116.427836 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -16.606 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: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -364.909046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.909046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909046 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.066 local terms energy: -120.125529 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -370.152364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152364 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -108.030 Base-Backbone interact. energy: -1.450 local terms energy: -119.420353 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -365.188274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.188274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.188274 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.023 local terms energy: -126.356784 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.120 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -370.457564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.457564 (E_RNA) where: Base-Base interactions energy: -248.405 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.022 local terms energy: -122.030786 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -314.973894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.973894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.973894 (E_RNA) where: Base-Base interactions energy: -214.681 where: short stacking energy: -80.016 Base-Backbone interact. energy: 0.136 local terms energy: -100.428606 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -279.659918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.659918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.659918 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.045 local terms energy: -104.963433 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -111.891464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.891464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.891464 (E_RNA) where: Base-Base interactions energy: -38.164 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.258 local terms energy: -73.469399 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -114.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.200349 (E_RNA) where: Base-Base interactions energy: -38.199 where: short stacking energy: -30.392 Base-Backbone interact. energy: 0.296 local terms energy: -76.296930 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: 6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -395.003118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003118 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.290 local terms energy: -123.895092 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -38.451 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -373.822038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.822038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.822038 (E_RNA) where: Base-Base interactions energy: -250.006 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.727 local terms energy: -123.089141 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.916 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -370.245667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.245667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.245667 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -106.903 Base-Backbone interact. energy: -0.276 local terms energy: -124.473671 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -371.201863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.201863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.201863 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.020 local terms energy: -118.120813 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -361.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.686932 (E_RNA) where: Base-Base interactions energy: -247.396 where: short stacking energy: -101.787 Base-Backbone interact. energy: -0.332 local terms energy: -113.958815 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -338.197313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.197313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.197313 (E_RNA) where: Base-Base interactions energy: -233.264 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.138 local terms energy: -104.794818 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -25.736 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -292.279897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.279897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.279897 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -74.674 Base-Backbone interact. energy: -0.177 local terms energy: -95.699298 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -262.942476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.942476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.942476 (E_RNA) where: Base-Base interactions energy: -168.106 where: short stacking energy: -70.003 Base-Backbone interact. energy: -0.380 local terms energy: -94.456813 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -113.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.633730 (E_RNA) where: Base-Base interactions energy: -40.662 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.245 local terms energy: -72.726714 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -4.565 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -107.416063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.416063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.416063 (E_RNA) where: Base-Base interactions energy: -37.997 where: short stacking energy: -37.997 Base-Backbone interact. energy: -0.102 local terms energy: -69.316636 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -398.805078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.805078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.805078 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.719 local terms energy: -134.783696 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -391.869716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869716 (E_RNA) where: Base-Base interactions energy: -266.020 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.584 local terms energy: -125.265529 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -36.376 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: 477 Temperature: 1.000000 Total energy: -386.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551774 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -125.618 Base-Backbone interact. energy: -0.026 local terms energy: -125.231305 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -374.811367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.811367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.811367 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -117.773 Base-Backbone interact. energy: 2.806 local terms energy: -119.977703 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.898 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: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -365.994079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.994079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.994079 (E_RNA) where: Base-Base interactions energy: -243.349 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.507 local terms energy: -122.138020 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.538 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -304.790682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.790682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.790682 (E_RNA) where: Base-Base interactions energy: -204.941 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.385 local terms energy: -99.464613 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -20.364 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -342.208722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.208722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208722 (E_RNA) where: Base-Base interactions energy: -237.753 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.189 local terms energy: -104.267257 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -29.618 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -218.574061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574061 (E_RNA) where: Base-Base interactions energy: -133.624 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.273 local terms energy: -84.677264 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -128.612351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612351 (E_RNA) where: Base-Base interactions energy: -52.708 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.442 local terms energy: -75.462222 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -112.807012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.807012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.807012 (E_RNA) where: Base-Base interactions energy: -49.630 where: short stacking energy: -38.821 Base-Backbone interact. energy: 0.006 local terms energy: -63.182779 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -14.896 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -392.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.801413 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.165 local terms energy: -130.674615 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -379.087159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.087159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.087159 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -123.612 Base-Backbone interact. energy: -0.599 local terms energy: -118.339661 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -378.864555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.864555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864555 (E_RNA) where: Base-Base interactions energy: -262.484 where: short stacking energy: -117.250 Base-Backbone interact. energy: 0.168 local terms energy: -116.549121 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.174 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -369.076623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.076623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.076623 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.002 local terms energy: -116.038168 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -356.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.449747 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -101.650 Base-Backbone interact. energy: 0.226 local terms energy: -125.989554 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -301.238337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.238337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.238337 (E_RNA) where: Base-Base interactions energy: -200.901 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.863 local terms energy: -99.475165 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -20.415 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -344.997543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.997543 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.513 local terms energy: -107.243732 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -179.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.475906 (E_RNA) where: Base-Base interactions energy: -96.617 where: short stacking energy: -42.414 Base-Backbone interact. energy: 1.452 local terms energy: -84.310769 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -116.655018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.655018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.655018 (E_RNA) where: Base-Base interactions energy: -50.060 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.246 local terms energy: -66.349084 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -5.512 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -6.624 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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -118.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.017089 (E_RNA) where: Base-Base interactions energy: -51.984 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.632 local terms energy: -65.401056 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -5.466 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -393.891398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891398 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -125.635 Base-Backbone interact. energy: 1.505 local terms energy: -127.457644 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.455 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: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -381.873312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.873312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.873312 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.623 local terms energy: -118.036792 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -378.734531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.734531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.734531 (E_RNA) where: Base-Base interactions energy: -256.276 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.603 local terms energy: -121.855744 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -373.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960783 (E_RNA) where: Base-Base interactions energy: -259.334 where: short stacking energy: -114.092 Base-Backbone interact. energy: -0.388 local terms energy: -114.238998 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -356.104948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.104948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.104948 (E_RNA) where: Base-Base interactions energy: -246.294 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.135 local terms energy: -109.675840 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -359.523004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.523004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.523004 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -104.559 Base-Backbone interact. energy: -0.726 local terms energy: -120.274900 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -20.179 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -302.067489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.067489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.067489 (E_RNA) where: Base-Base interactions energy: -202.864 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.738 local terms energy: -98.465491 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -135.605195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.605195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.605195 (E_RNA) where: Base-Base interactions energy: -61.515 where: short stacking energy: -49.689 Base-Backbone interact. energy: -0.932 local terms energy: -73.158385 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -11.436 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: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -169.021213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.021213 (E_RNA) where: Base-Base interactions energy: -87.159 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.651 local terms energy: -81.211891 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -110.914443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.914443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.914443 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -34.097 Base-Backbone interact. energy: 0.022 local terms energy: -68.817503 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -392.947142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.947142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.947142 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -123.652 Base-Backbone interact. energy: -0.009 local terms energy: -132.999901 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -37.550 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -394.413451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.413451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.413451 (E_RNA) where: Base-Base interactions energy: -267.448 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.627 local terms energy: -126.339194 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -382.342380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.342380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.342380 (E_RNA) where: Base-Base interactions energy: -262.636 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.007 local terms energy: -119.698601 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -369.142922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.142922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.142922 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -110.288 Base-Backbone interact. energy: -0.222 local terms energy: -119.918123 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -365.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.684791 (E_RNA) where: Base-Base interactions energy: -244.944 where: short stacking energy: -104.204 Base-Backbone interact. energy: -1.843 local terms energy: -118.897617 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -33.185 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: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -356.731934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.731934 (E_RNA) where: Base-Base interactions energy: -237.910 where: short stacking energy: -97.363 Base-Backbone interact. energy: -0.136 local terms energy: -118.685763 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -312.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.489254 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -84.465 Base-Backbone interact. energy: -1.417 local terms energy: -100.685218 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -122.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.643856 (E_RNA) where: Base-Base interactions energy: -47.780 where: short stacking energy: -44.615 Base-Backbone interact. energy: -0.121 local terms energy: -74.742692 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -154.803940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.803940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.803940 (E_RNA) where: Base-Base interactions energy: -76.521 where: short stacking energy: -46.926 Base-Backbone interact. energy: 1.173 local terms energy: -79.456286 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -109.385476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.385476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.385476 (E_RNA) where: Base-Base interactions energy: -44.941 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.237 local terms energy: -64.208173 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: 4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -394.357932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.357932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.357932 (E_RNA) where: Base-Base interactions energy: -265.258 where: short stacking energy: -124.752 Base-Backbone interact. energy: -0.087 local terms energy: -129.012661 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -383.792871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.792871 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.198 local terms energy: -127.726472 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -20.785 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -373.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759874 (E_RNA) where: Base-Base interactions energy: -251.461 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.072 local terms energy: -122.227397 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -364.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532207 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -95.246 Base-Backbone interact. energy: -0.053 local terms energy: -131.009408 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.949 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -375.368737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.368737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.368737 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.337 local terms energy: -116.664828 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -358.420972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.420972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.420972 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.781 local terms energy: -111.593073 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -17.765 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -324.164265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.164265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.164265 (E_RNA) where: Base-Base interactions energy: -217.689 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.085 local terms energy: -106.390092 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -164.282436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.282436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.282436 (E_RNA) where: Base-Base interactions energy: -87.221 where: short stacking energy: -48.551 Base-Backbone interact. energy: 0.060 local terms energy: -77.120721 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -117.122324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.122324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.122324 (E_RNA) where: Base-Base interactions energy: -36.809 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.844 local terms energy: -79.469333 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -104.278674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.278674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.278674 (E_RNA) where: Base-Base interactions energy: -40.691 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.481 local terms energy: -63.106717 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -395.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000194 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.618 local terms energy: -128.435255 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -384.432698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.432698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432698 (E_RNA) where: Base-Base interactions energy: -259.920 where: short stacking energy: -119.042 Base-Backbone interact. energy: -0.015 local terms energy: -124.497614 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -379.095513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.095513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.095513 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.508 local terms energy: -123.497707 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -365.163068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.163068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.163068 (E_RNA) where: Base-Base interactions energy: -246.765 where: short stacking energy: -112.363 Base-Backbone interact. energy: 0.689 local terms energy: -119.087421 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -360.867677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.867677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.867677 (E_RNA) where: Base-Base interactions energy: -250.634 where: short stacking energy: -107.872 Base-Backbone interact. energy: 0.122 local terms energy: -110.355783 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -361.398810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398810 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.124 local terms energy: -116.931378 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -30.750 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -311.388875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.388875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.388875 (E_RNA) where: Base-Base interactions energy: -208.360 where: short stacking energy: -80.319 Base-Backbone interact. energy: 2.328 local terms energy: -105.356751 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -218.501259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.501259 (E_RNA) where: Base-Base interactions energy: -128.208 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.908 local terms energy: -89.385365 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -16.087 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -113.179315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179315 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -31.859 Base-Backbone interact. energy: -0.311 local terms energy: -72.075101 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: 1.003 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -100.648926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.648926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.648926 (E_RNA) where: Base-Base interactions energy: -37.223 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.538 local terms energy: -62.887915 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: 0.678 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -397.520885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.520885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520885 (E_RNA) where: Base-Base interactions energy: -264.921 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.522 local terms energy: -132.078352 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -378.157758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157758 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.013 local terms energy: -118.716860 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -374.270799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.270799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.270799 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.151 local terms energy: -119.981251 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -369.514765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.514765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.514765 (E_RNA) where: Base-Base interactions energy: -253.819 where: short stacking energy: -104.843 Base-Backbone interact. energy: 0.196 local terms energy: -115.891591 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -364.237366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.237366 (E_RNA) where: Base-Base interactions energy: -244.828 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.413 local terms energy: -118.996519 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -345.063059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063059 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.058 local terms energy: -117.629483 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -315.793509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.793509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.793509 (E_RNA) where: Base-Base interactions energy: -211.095 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.376 local terms energy: -104.322761 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -220.392873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.392873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.392873 (E_RNA) where: Base-Base interactions energy: -140.696 where: short stacking energy: -60.590 Base-Backbone interact. energy: -0.290 local terms energy: -79.407585 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -117.801338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.801338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.801338 (E_RNA) where: Base-Base interactions energy: -48.635 where: short stacking energy: -43.259 Base-Backbone interact. energy: -0.133 local terms energy: -69.032622 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -13.018 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -112.244100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.244100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244100 (E_RNA) where: Base-Base interactions energy: -42.307 where: short stacking energy: -30.264 Base-Backbone interact. energy: 0.549 local terms energy: -70.486298 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -8.640 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -399.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.180740 (E_RNA) where: Base-Base interactions energy: -269.224 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.002 local terms energy: -129.954067 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -387.107957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.107957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.107957 (E_RNA) where: Base-Base interactions energy: -261.664 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.260 local terms energy: -125.183317 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.072 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -384.702571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702571 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.613 local terms energy: -122.905728 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -380.240565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.240565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.240565 (E_RNA) where: Base-Base interactions energy: -255.871 where: short stacking energy: -116.572 Base-Backbone interact. energy: -0.090 local terms energy: -124.279487 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -369.709039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.709039 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.031 local terms energy: -124.493374 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.518 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -359.239461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.239461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239461 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.796 local terms energy: -111.496019 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -18.611 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: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -309.930036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.930036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.930036 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.101 local terms energy: -95.897315 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -213.966360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.966360 (E_RNA) where: Base-Base interactions energy: -120.746 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.296 local terms energy: -92.923956 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -123.887142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.887142 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -49.622 Base-Backbone interact. energy: 0.336 local terms energy: -69.999638 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -119.113478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.113478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.113478 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.874 local terms energy: -72.031444 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -6.059 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: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -389.515022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515022 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.003 local terms energy: -129.254385 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.037 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: 485 Temperature: 0.950000 Total energy: -382.810876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.810876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.810876 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.627 local terms energy: -120.591792 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -380.104443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.104443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.104443 (E_RNA) where: Base-Base interactions energy: -263.904 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.071 local terms energy: -116.129784 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -38.742 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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -372.718239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.718239 (E_RNA) where: Base-Base interactions energy: -251.211 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.293 local terms energy: -121.214717 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -35.115 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -367.998059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.998059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.998059 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.044 local terms energy: -119.285870 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.701 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -369.722343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.722343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.722343 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.151 local terms energy: -116.375154 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -305.083141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.083141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.083141 (E_RNA) where: Base-Base interactions energy: -215.191 where: short stacking energy: -84.546 Base-Backbone interact. energy: -0.237 local terms energy: -89.655511 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -204.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.400408 (E_RNA) where: Base-Base interactions energy: -131.848 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.117 local terms energy: -72.435003 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -129.798720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.798720 (E_RNA) where: Base-Base interactions energy: -57.870 where: short stacking energy: -36.715 Base-Backbone interact. energy: -0.465 local terms energy: -71.463865 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -14.087 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: 485 Temperature: 1.350000 Total energy: -108.128703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.128703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.128703 (E_RNA) where: Base-Base interactions energy: -40.742 where: short stacking energy: -38.488 Base-Backbone interact. energy: 0.629 local terms energy: -68.015170 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -395.955619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.955619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.955619 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.003 local terms energy: -129.907045 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -392.827749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.827749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.827749 (E_RNA) where: Base-Base interactions energy: -277.462 where: short stacking energy: -121.152 Base-Backbone interact. energy: 0.399 local terms energy: -115.764838 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.513 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -375.311637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.311637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311637 (E_RNA) where: Base-Base interactions energy: -245.984 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.042 local terms energy: -129.284951 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -370.526916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.526916 (E_RNA) where: Base-Base interactions energy: -249.921 where: short stacking energy: -112.771 Base-Backbone interact. energy: -2.962 local terms energy: -117.643732 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -21.162 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -365.728216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.728216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.728216 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.015 local terms energy: -106.606805 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -359.901909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.901909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.901909 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.008 local terms energy: -123.368092 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -314.544045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.544045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.544045 (E_RNA) where: Base-Base interactions energy: -208.977 where: short stacking energy: -85.156 Base-Backbone interact. energy: -1.531 local terms energy: -104.035601 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -221.572389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.572389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.572389 (E_RNA) where: Base-Base interactions energy: -144.113 where: short stacking energy: -60.343 Base-Backbone interact. energy: -0.299 local terms energy: -77.160354 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -123.103289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.103289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.103289 (E_RNA) where: Base-Base interactions energy: -54.254 where: short stacking energy: -32.026 Base-Backbone interact. energy: 1.305 local terms energy: -70.153317 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -97.337367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.337367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.337367 (E_RNA) where: Base-Base interactions energy: -38.454 where: short stacking energy: -28.078 Base-Backbone interact. energy: -1.351 local terms energy: -57.531985 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -394.123774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123774 (E_RNA) where: Base-Base interactions energy: -264.933 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.003 local terms energy: -129.188100 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -21.072 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -381.220308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.220308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.220308 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -108.528 Base-Backbone interact. energy: -0.097 local terms energy: -122.607196 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -379.878913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.878913 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.188 local terms energy: -109.219330 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.344 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -366.992493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.992493 (E_RNA) where: Base-Base interactions energy: -250.489 where: short stacking energy: -113.454 Base-Backbone interact. energy: 1.288 local terms energy: -117.791255 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -353.679211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.679211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.679211 (E_RNA) where: Base-Base interactions energy: -238.735 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.167 local terms energy: -114.777463 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -353.233410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233410 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -103.401 Base-Backbone interact. energy: -0.098 local terms energy: -116.081465 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -33.693 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: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -302.947656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.947656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.947656 (E_RNA) where: Base-Base interactions energy: -209.734 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.475 local terms energy: -92.738701 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -18.642 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -217.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.129658 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -55.394 Base-Backbone interact. energy: -2.099 local terms energy: -63.374663 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -105.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.357781 (E_RNA) where: Base-Base interactions energy: -40.124 where: short stacking energy: -25.750 Base-Backbone interact. energy: -0.156 local terms energy: -65.078506 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -114.070347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.070347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.070347 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.347 local terms energy: -64.722323 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -5.683 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -392.268717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.268717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.268717 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -110.826 Base-Backbone interact. energy: -0.114 local terms energy: -126.429082 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -382.707861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.707861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707861 (E_RNA) where: Base-Base interactions energy: -258.187 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.417 local terms energy: -124.103665 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -387.852135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.852135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.852135 (E_RNA) where: Base-Base interactions energy: -261.701 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.061 local terms energy: -126.090217 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.394 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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -375.353749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.353749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.353749 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -120.982 Base-Backbone interact. energy: 1.059 local terms energy: -115.538574 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -364.264208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264208 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -111.636 Base-Backbone interact. energy: -0.194 local terms energy: -117.342607 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -349.386070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.386070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.386070 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.107 local terms energy: -103.419086 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -315.285499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.285499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.285499 (E_RNA) where: Base-Base interactions energy: -215.858 where: short stacking energy: -92.795 Base-Backbone interact. energy: 0.622 local terms energy: -100.049778 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -194.775096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.775096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.775096 (E_RNA) where: Base-Base interactions energy: -112.469 where: short stacking energy: -51.619 Base-Backbone interact. energy: -2.606 local terms energy: -79.699813 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -107.692519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.692519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.692519 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.133 local terms energy: -71.021503 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -106.728201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.728201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.728201 (E_RNA) where: Base-Base interactions energy: -53.434 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.694 local terms energy: -52.599323 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: 8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -393.368540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.368540 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.008 local terms energy: -131.040412 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -390.563660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.563660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563660 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.712 local terms energy: -121.184259 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -372.620591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.620591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.620591 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.267 local terms energy: -120.276107 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -370.807659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.807659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.807659 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.001 local terms energy: -115.398623 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.025 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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -359.357086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.357086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.357086 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.005 local terms energy: -117.924065 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -350.338667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.338667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.338667 (E_RNA) where: Base-Base interactions energy: -245.332 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.006 local terms energy: -105.001277 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -296.633779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.633779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.633779 (E_RNA) where: Base-Base interactions energy: -203.647 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.896 local terms energy: -92.090642 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -218.769629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.769629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.769629 (E_RNA) where: Base-Base interactions energy: -128.472 where: short stacking energy: -66.747 Base-Backbone interact. energy: 0.244 local terms energy: -90.541064 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -14.021 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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -108.103431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.103431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.103431 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.342 local terms energy: -68.561295 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -118.226467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.226467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.226467 (E_RNA) where: Base-Base interactions energy: -37.447 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.379 local terms energy: -80.400254 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -385.925344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925344 (E_RNA) where: Base-Base interactions energy: -254.922 where: short stacking energy: -118.684 Base-Backbone interact. energy: -0.122 local terms energy: -130.881795 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -382.827417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.827417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827417 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.650 local terms energy: -124.335131 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -372.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.637830 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -104.696 Base-Backbone interact. energy: -0.083 local terms energy: -114.329380 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -365.941663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941663 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.272 local terms energy: -123.790216 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -30.298 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: 490 Temperature: 1.100000 Total energy: -354.393887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.393887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393887 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -106.716 Base-Backbone interact. energy: 0.910 local terms energy: -101.518211 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -31.457 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: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -355.627456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.627456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.627456 (E_RNA) where: Base-Base interactions energy: -234.467 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.532 local terms energy: -120.628447 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -20.661 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -327.121410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.121410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.121410 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.231 local terms energy: -107.151183 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -220.378701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.378701 (E_RNA) where: Base-Base interactions energy: -128.068 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.030 local terms energy: -92.280711 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -17.052 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -127.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.701717 (E_RNA) where: Base-Base interactions energy: -60.427 where: short stacking energy: -37.498 Base-Backbone interact. energy: -0.447 local terms energy: -66.827480 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: 2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -105.707646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.707646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.707646 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.314 local terms energy: -66.503208 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -385.693414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.693414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693414 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -121.321 Base-Backbone interact. energy: -1.268 local terms energy: -126.744254 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -364.825634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.825634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.825634 (E_RNA) where: Base-Base interactions energy: -243.690 where: short stacking energy: -100.063 Base-Backbone interact. energy: -0.005 local terms energy: -121.130489 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -33.739 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: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -372.642306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.642306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.642306 (E_RNA) where: Base-Base interactions energy: -255.787 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.531 local terms energy: -116.324288 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -374.772941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772941 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.336 local terms energy: -117.664971 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -33.335 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -359.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.759107 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.042 local terms energy: -111.499524 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -29.740 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -330.334158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.334158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.334158 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.019 local terms energy: -107.203700 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -339.548669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.548669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548669 (E_RNA) where: Base-Base interactions energy: -231.144 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.076 local terms energy: -108.328407 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -30.697 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -240.858770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.858770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.858770 (E_RNA) where: Base-Base interactions energy: -151.723 where: short stacking energy: -59.924 Base-Backbone interact. energy: -0.704 local terms energy: -88.431431 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.016 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -107.754085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.754085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.754085 (E_RNA) where: Base-Base interactions energy: -39.427 where: short stacking energy: -36.199 Base-Backbone interact. energy: -0.164 local terms energy: -68.163118 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -6.523 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: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -108.441963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.441963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.441963 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.127 local terms energy: -72.619996 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -396.413624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.413624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413624 (E_RNA) where: Base-Base interactions energy: -265.612 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.037 local terms energy: -130.763968 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -387.858399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.858399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.858399 (E_RNA) where: Base-Base interactions energy: -258.000 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.064 local terms energy: -129.794085 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -377.322901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.322901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322901 (E_RNA) where: Base-Base interactions energy: -261.469 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.031 local terms energy: -115.823065 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -366.448957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.448957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.448957 (E_RNA) where: Base-Base interactions energy: -249.399 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.042 local terms energy: -117.007631 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -29.580 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: 492 Temperature: 1.100000 Total energy: -328.761137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.761137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.761137 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -83.520 Base-Backbone interact. energy: -0.863 local terms energy: -111.150196 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -353.459481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.459481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.459481 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.097 local terms energy: -114.467743 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -29.884 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -345.608706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.608706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.608706 (E_RNA) where: Base-Base interactions energy: -235.496 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.036 local terms energy: -110.076536 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -18.082 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -231.202055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.202055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.202055 (E_RNA) where: Base-Base interactions energy: -136.721 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.657 local terms energy: -93.824141 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -115.009488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.009488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.009488 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -26.269 Base-Backbone interact. energy: -0.745 local terms energy: -64.788384 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -105.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.031391 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -29.546 Base-Backbone interact. energy: 0.578 local terms energy: -67.863390 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: 7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -393.890350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.890350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890350 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.596 local terms energy: -122.421103 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -32.676 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: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -390.745495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.745495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.745495 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.005 local terms energy: -122.193880 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -387.813414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813414 (E_RNA) where: Base-Base interactions energy: -261.480 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.002 local terms energy: -126.331760 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -334.645435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.645435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.645435 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -101.601 Base-Backbone interact. energy: -0.442 local terms energy: -104.962774 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -351.632505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.632505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.632505 (E_RNA) where: Base-Base interactions energy: -242.449 where: short stacking energy: -94.369 Base-Backbone interact. energy: 0.389 local terms energy: -109.572149 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -369.967979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.967979 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -117.219 Base-Backbone interact. energy: 0.369 local terms energy: -110.870706 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -33.472 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: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -348.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.368827 (E_RNA) where: Base-Base interactions energy: -237.618 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.115 local terms energy: -110.635403 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -31.825 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -233.057703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.057703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.057703 (E_RNA) where: Base-Base interactions energy: -145.859 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.270 local terms energy: -86.928245 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -19.353 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -118.026277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.026277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.026277 (E_RNA) where: Base-Base interactions energy: -55.621 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.512 local terms energy: -61.893912 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.436 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -115.598262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.598262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.598262 (E_RNA) where: Base-Base interactions energy: -45.452 where: short stacking energy: -43.118 Base-Backbone interact. energy: -0.315 local terms energy: -69.831094 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -12.649 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: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -410.448860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.448860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.448860 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -126.549 Base-Backbone interact. energy: -0.630 local terms energy: -128.000387 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -21.280 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -396.656842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.656842 (E_RNA) where: Base-Base interactions energy: -271.608 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.373 local terms energy: -124.676395 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -381.205271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205271 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.009 local terms energy: -122.614653 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -19.886 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -334.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.733138 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -93.114 Base-Backbone interact. energy: -0.041 local terms energy: -107.393335 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -365.818755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.818755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.818755 (E_RNA) where: Base-Base interactions energy: -243.523 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.018 local terms energy: -122.277991 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -357.886622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.886622 (E_RNA) where: Base-Base interactions energy: -236.142 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.158 local terms energy: -121.587268 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -357.713965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713965 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.010 local terms energy: -115.927895 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -280.186861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.186861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.186861 (E_RNA) where: Base-Base interactions energy: -189.343 where: short stacking energy: -80.812 Base-Backbone interact. energy: -0.094 local terms energy: -90.749547 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -16.426 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: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -114.063122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.063122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.063122 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -34.889 Base-Backbone interact. energy: -0.143 local terms energy: -71.416178 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: 2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -112.111991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.111991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.111991 (E_RNA) where: Base-Base interactions energy: -43.344 where: short stacking energy: -34.671 Base-Backbone interact. energy: -0.174 local terms energy: -68.593795 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -394.890288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.890288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.890288 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.001 local terms energy: -127.293977 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -387.614577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.614577 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.032 local terms energy: -122.574699 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -366.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.501607 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.214 local terms energy: -115.013561 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -363.529037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.529037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.529037 (E_RNA) where: Base-Base interactions energy: -258.975 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.269 local terms energy: -104.284610 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -348.521652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.521652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.521652 (E_RNA) where: Base-Base interactions energy: -232.969 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.761 local terms energy: -114.791520 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -33.999 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: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -349.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496693 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.002 local terms energy: -110.171035 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -346.758817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.758817 (E_RNA) where: Base-Base interactions energy: -233.383 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.610 local terms energy: -112.766333 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -33.308 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: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -289.443659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.443659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.443659 (E_RNA) where: Base-Base interactions energy: -183.617 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.562 local terms energy: -105.264533 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -109.746347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.746347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.746347 (E_RNA) where: Base-Base interactions energy: -37.992 where: short stacking energy: -37.992 Base-Backbone interact. energy: -0.228 local terms energy: -71.525800 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -16.407 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -111.589957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.589957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.589957 (E_RNA) where: Base-Base interactions energy: -50.029 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.152 local terms energy: -61.409491 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -9.105 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -387.981077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.981077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.981077 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.005 local terms energy: -126.489324 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -390.443338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.443338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.443338 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -119.882 Base-Backbone interact. energy: 0.953 local terms energy: -122.121838 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -372.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.715260 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.435 local terms energy: -119.437225 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -377.508259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.508259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.508259 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -121.632 Base-Backbone interact. energy: 0.765 local terms energy: -120.518184 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -33.592 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -328.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.916476 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.195 local terms energy: -101.071639 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -11.192 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: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -360.172756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.172756 (E_RNA) where: Base-Base interactions energy: -237.862 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.044 local terms energy: -122.267080 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -334.773175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.773175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.773175 (E_RNA) where: Base-Base interactions energy: -224.012 where: short stacking energy: -92.452 Base-Backbone interact. energy: -0.178 local terms energy: -110.583201 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.264 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: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -282.731993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.731993 (E_RNA) where: Base-Base interactions energy: -178.845 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.866 local terms energy: -103.021052 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -117.815989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.815989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.815989 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.209 local terms energy: -71.237012 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -105.874723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.874723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.874723 (E_RNA) where: Base-Base interactions energy: -43.512 where: short stacking energy: -34.066 Base-Backbone interact. energy: -1.632 local terms energy: -60.730332 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: 3.085 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: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -386.727873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.727873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727873 (E_RNA) where: Base-Base interactions energy: -263.429 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.011 local terms energy: -123.287649 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -38.862 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: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -377.589718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.589718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.589718 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.337 local terms energy: -125.270468 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -372.491422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.491422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.491422 (E_RNA) where: Base-Base interactions energy: -253.976 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.015 local terms energy: -118.500252 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.664 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: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -319.422893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.422893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.422893 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.202 local terms energy: -106.544824 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -362.943072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.943072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.943072 (E_RNA) where: Base-Base interactions energy: -246.929 where: short stacking energy: -111.187 Base-Backbone interact. energy: -0.205 local terms energy: -115.808953 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -360.556004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.556004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.556004 (E_RNA) where: Base-Base interactions energy: -239.938 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.066 local terms energy: -120.551379 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -342.224078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.224078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.224078 (E_RNA) where: Base-Base interactions energy: -231.167 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.288 local terms energy: -110.769140 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.392 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -297.710059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.710059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.710059 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.678 local terms energy: -93.116110 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -107.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.790987 (E_RNA) where: Base-Base interactions energy: -41.679 where: short stacking energy: -35.687 Base-Backbone interact. energy: 1.946 local terms energy: -68.057994 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -108.304301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.304301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.304301 (E_RNA) where: Base-Base interactions energy: -46.481 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.737 local terms energy: -61.087019 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: 2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -398.509005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.509005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.509005 (E_RNA) where: Base-Base interactions energy: -269.548 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.623 local terms energy: -128.338046 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -380.445899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.445899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.445899 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.073 local terms energy: -116.650111 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -27.032 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: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -375.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.553082 (E_RNA) where: Base-Base interactions energy: -255.003 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.482 local terms energy: -120.067742 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -319.410025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.410025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.410025 (E_RNA) where: Base-Base interactions energy: -216.370 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.124 local terms energy: -102.916717 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -362.558585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.558585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.558585 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -108.659 Base-Backbone interact. energy: -0.081 local terms energy: -117.131967 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -357.647149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.647149 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.130 local terms energy: -116.058371 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -346.428863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428863 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.075 local terms energy: -108.987924 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -291.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.749038 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.353 local terms energy: -99.610611 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -22.894 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -131.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.587858 (E_RNA) where: Base-Base interactions energy: -59.059 where: short stacking energy: -40.219 Base-Backbone interact. energy: 1.118 local terms energy: -73.647583 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -4.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -120.803808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.803808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.803808 (E_RNA) where: Base-Base interactions energy: -53.862 where: short stacking energy: -36.260 Base-Backbone interact. energy: 2.914 local terms energy: -69.855933 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -388.572839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572839 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.019 local terms energy: -122.844990 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -377.345339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.345339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.345339 (E_RNA) where: Base-Base interactions energy: -253.885 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.507 local terms energy: -122.952955 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -382.402456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.402456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.402456 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -108.820 Base-Backbone interact. energy: -0.612 local terms energy: -121.957067 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -363.830517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.830517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.830517 (E_RNA) where: Base-Base interactions energy: -249.788 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.306 local terms energy: -113.737193 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -331.644641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.644641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.644641 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -90.481 Base-Backbone interact. energy: -0.104 local terms energy: -108.427404 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -354.755926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.755926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755926 (E_RNA) where: Base-Base interactions energy: -244.161 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.119 local terms energy: -110.475814 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -17.883 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -340.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791324 (E_RNA) where: Base-Base interactions energy: -227.787 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.972 local terms energy: -112.032479 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -20.428 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: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -277.311232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311232 (E_RNA) where: Base-Base interactions energy: -187.182 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.124 local terms energy: -90.006011 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -116.722527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.722527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.722527 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.156 local terms energy: -76.114482 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -122.946276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.946276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.946276 (E_RNA) where: Base-Base interactions energy: -57.269 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.152 local terms energy: -65.525045 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -4.703 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) out arg RESULTS//1/job2-d29c032b_01 DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -383.871725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.871725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.871725 (E_RNA) where: Base-Base interactions energy: -260.360 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.732 local terms energy: -122.779580 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -379.916342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.916342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.916342 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.009 local terms energy: -125.153302 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.238 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: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -385.624121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.624121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.624121 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.006 local terms energy: -116.242402 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.411 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: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -373.185725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.185725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.185725 (E_RNA) where: Base-Base interactions energy: -260.222 where: short stacking energy: -112.986 Base-Backbone interact. energy: 0.037 local terms energy: -113.000188 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -15.064 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -356.840089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.840089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.840089 (E_RNA) where: Base-Base interactions energy: -242.889 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.097 local terms energy: -113.853961 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -311.257694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.257694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.257694 (E_RNA) where: Base-Base interactions energy: -218.174 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.227 local terms energy: -92.856269 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -24.536 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: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -322.026347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.026347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026347 (E_RNA) where: Base-Base interactions energy: -214.848 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.086 local terms energy: -107.092632 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -22.380 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: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -266.573549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.573549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573549 (E_RNA) where: Base-Base interactions energy: -175.203 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.270 local terms energy: -91.100402 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -16.612 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: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -111.663039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.663039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.663039 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.530 local terms energy: -66.604838 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -3.082 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: 500 Temperature: 1.350000 Total energy: -120.085073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.085073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.085073 (E_RNA) where: Base-Base interactions energy: -48.573 where: short stacking energy: -36.089 Base-Backbone interact. energy: 0.362 local terms energy: -71.873333 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -5.829 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -382.232395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.232395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.232395 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -112.882 Base-Backbone interact. energy: 0.330 local terms energy: -127.381931 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -31.960 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -378.907792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.907792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.907792 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.433 local terms energy: -128.136442 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -385.573045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573045 (E_RNA) where: Base-Base interactions energy: -262.032 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.906 local terms energy: -122.635131 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -374.319731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.319731 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.468 local terms energy: -116.190376 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -370.824078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.824078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.824078 (E_RNA) where: Base-Base interactions energy: -242.776 where: short stacking energy: -114.494 Base-Backbone interact. energy: -0.603 local terms energy: -127.445026 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -345.893084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.893084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.893084 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.043 local terms energy: -106.447118 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.675 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: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -318.255223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.255223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.255223 (E_RNA) where: Base-Base interactions energy: -209.339 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.053 local terms energy: -108.863589 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -317.035004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.035004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.035004 (E_RNA) where: Base-Base interactions energy: -220.623 where: short stacking energy: -94.435 Base-Backbone interact. energy: 1.203 local terms energy: -97.615288 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -124.141321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.141321 (E_RNA) where: Base-Base interactions energy: -47.839 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.147 local terms energy: -76.154391 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -105.525140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.525140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.525140 (E_RNA) where: Base-Base interactions energy: -37.218 where: short stacking energy: -24.220 Base-Backbone interact. energy: -0.296 local terms energy: -68.011373 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -6.028 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 29998631 moves confirmed later: 35731971 all moves confirmed: 65730602 percent of confirmed moves: 8.216325 current total energy: -343.090328 recalc. total energy: -343.090328 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15820182 moves confirmed later: 17267057 all moves confirmed: 33087239 percent of confirmed moves: 4.135905 current total energy: -326.935351 recalc. total energy: -326.935351 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17671171 moves confirmed later: 19775180 all moves confirmed: 37446351 percent of confirmed moves: 4.680794 current total energy: -341.348001 recalc. total energy: -341.348001 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15904762 moves confirmed later: 17447799 all moves confirmed: 33352561 percent of confirmed moves: 4.169070 current total energy: -311.272501 recalc. total energy: -311.272501 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24312780 moves confirmed later: 28340935 all moves confirmed: 52653715 percent of confirmed moves: 6.581714 current total energy: -335.358511 recalc. total energy: -335.358511 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 19301797 moves confirmed later: 21711277 all moves confirmed: 41013074 percent of confirmed moves: 5.126634 current total energy: -300.118216 recalc. total energy: -300.118216 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 21136600 moves confirmed later: 24282647 all moves confirmed: 45419247 percent of confirmed moves: 5.677406 current total energy: -232.490288 recalc. total energy: -232.490288 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 35306577 moves confirmed later: 42799634 all moves confirmed: 78106211 percent of confirmed moves: 9.763276 current total energy: -239.075320 recalc. total energy: -239.075320 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 34251611 moves confirmed later: 41372087 all moves confirmed: 75623698 percent of confirmed moves: 9.452962 current total energy: -62.096200 recalc. total energy: -62.096200 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 40146077 moves confirmed later: 49032914 all moves confirmed: 89178991 percent of confirmed moves: 11.147374 current total energy: -54.284499 recalc. total energy: -54.284499 Time of doing 8000000 iterations: 3783.700 seconds